Gaussian 09 GINC-KIMIK2064 CBGUSER 000291730 EM64L-G09RevD.01 10-Apr-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 316.1875999999998 0 1 AuxInfo=1/0/N:23,24,15,16,22,19,11,13,18,20,12,21,17,14,8,10,7,6,9,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,16.2,17.2,18.2,22.1/rA:44OOOO1NN2N2NNN2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s11;s1s11;s1s5s12;s11;s3s13;s5s7;s4s8s15;s5s6;s6s17;s9s10s20;s7s10;s9;s9;s11;s12;s13;s14;s15;s15;s16;s16;s2;s19;s3;s8;s8;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2100.inp" -scrdir="/scratch/" chk=000291730.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 000291730 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 16 16 16 16 14 14 14 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 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 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 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 R44 R45 R46 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 13 13 14 15 15 15 16 16 17 19 20 22 23 23 23 24 24 24 13 14 12 33 16 35 18 14 17 19 19 20 17 22 18 36 37 21 23 24 21 22 12 13 15 25 14 26 16 27 28 18 29 30 31 32 20 34 21 38 39 40 41 42 43 44 1.4619 1.4325 1.4191 0.9806 1.4313 0.9806 1.2173 1.472 1.4034 1.4415 1.3321 1.4072 1.372 1.3657 1.3967 1.0021 1.0082 1.3636 1.479 1.4793 1.3952 1.3595 1.5496 1.5471 1.5269 1.1174 1.5633 1.1173 1.534 1.1139 1.1181 1.5151 1.1208 1.1104 1.1059 1.1056 1.4413 1.0807 1.4342 1.1039 1.1081 1.0996 1.1081 1.1029 1.1099 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 13 12 16 14 14 17 19 17 18 18 36 21 21 23 21 12 12 12 13 13 15 2 2 2 11 11 14 1 1 1 11 11 16 1 1 1 5 5 12 11 11 11 18 18 29 3 3 3 13 13 31 5 5 7 4 4 8 5 5 6 6 6 17 9 9 10 7 7 10 9 9 9 39 39 40 9 9 9 42 42 43 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 33 35 17 19 19 20 22 36 37 37 23 24 24 22 13 15 25 15 25 25 11 14 26 14 26 26 11 16 27 16 27 27 5 12 28 12 28 28 18 29 30 29 30 30 13 31 32 31 32 32 7 20 20 8 15 15 6 34 34 17 21 21 10 20 20 10 38 38 39 40 41 40 41 41 42 43 44 43 44 44 109.8271 112.0108 110.4887 129.1174 124.9483 105.7271 106.2654 113.2299 123.532 119.7656 116.6939 121.1113 122.2431 116.6276 119.4326 104.6563 113.1657 108.7231 111.0167 110.0723 109.1096 112.6254 108.3126 103.047 105.3447 113.7553 113.8349 105.9375 104.4275 106.7508 115.0031 112.0549 111.8337 108.9092 107.0623 104.8086 113.6063 109.048 112.9484 112.1218 110.0082 109.9452 108.0615 111.2618 105.1929 109.2249 110.7909 103.425 110.994 113.2097 108.9633 129.5225 106.0103 124.4628 119.6889 124.2368 116.065 112.2499 121.3667 126.3784 109.7242 132.6977 117.5775 118.1922 124.2977 117.5096 127.7837 116.4068 115.8095 110.7456 111.2199 110.8851 108.5453 106.7527 108.5456 110.3573 111.5861 110.48 107.5218 109.3656 107.4274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 14 14 14 13 13 13 33 33 33 35 35 35 17 17 17 19 19 19 14 14 19 19 14 14 17 17 20 20 19 19 22 22 17 17 36 36 37 37 23 23 24 24 21 21 21 24 24 24 21 21 21 23 23 23 22 22 21 21 13 13 13 15 15 15 25 25 25 12 12 12 15 15 15 25 25 25 12 12 12 13 13 13 25 25 25 2 2 2 11 11 11 26 26 26 1 1 1 11 11 11 27 27 27 11 11 29 29 30 30 5 5 7 7 6 6 17 17 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 17 17 17 17 20 20 20 20 13 13 13 14 14 14 12 12 12 16 16 16 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 20 20 17 17 22 22 18 18 18 18 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 21 21 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 11 16 27 5 12 28 11 14 26 13 31 32 1 12 28 1 12 28 7 20 7 20 6 34 6 34 5 34 17 21 5 20 10 38 4 15 4 15 10 20 10 20 39 40 41 39 40 41 42 43 44 42 43 44 9 20 7 38 2 14 26 2 14 26 2 14 26 1 16 27 1 16 27 1 16 27 18 29 30 18 29 30 18 29 30 1 5 28 1 5 28 1 5 28 3 31 32 3 31 32 3 31 32 4 8 4 8 4 8 6 21 6 21 9 10 9 10 28.281 150.1072 -91.307 101.3501 -21.8742 -142.0734 -45.2103 70.8886 -168.2052 -72.7153 49.8503 166.4651 -69.3892 49.8316 176.7764 104.6143 -136.1648 -9.22 -4.4141 176.332 -179.3104 1.4357 -176.7005 4.0671 -1.5307 179.2368 0.9177 -179.8963 0.0373 -179.6716 -178.4313 0.6988 -0.662 179.3973 -179.4848 -0.549 1.613 -179.4512 -179.4784 0.7927 -1.0756 179.1955 -59.2871 179.9215 59.0351 122.224 1.4327 -119.4538 121.4449 1.9628 -117.4821 -60.0848 -179.5669 60.9882 -179.8875 -0.14 0.4091 -179.65 127.5776 9.7151 -115.6373 -111.4169 130.7206 5.3682 9.983 -107.8794 126.7682 -22.5713 -137.3484 93.4745 -144.9885 100.2344 -28.9427 94.096 -20.6811 -149.8581 68.0477 -52.23 -167.6238 -174.6156 65.1067 -50.2871 -53.1343 -173.412 71.1942 -114.0945 125.6354 0.7585 6.6377 -113.6324 121.4907 131.9406 11.6705 -113.2064 165.8186 43.3747 -79.5317 -78.5339 159.0222 36.1158 50.7523 -71.6916 165.402 -102.3071 78.8113 19.0956 -159.7861 134.0994 -44.7823 -0.9679 178.7908 179.7302 -0.5112 -0.3862 179.8831 179.9229 0.1923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14503 LenP2D= 45242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.40D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00298 0.00340 0.00437 0.00641 0.00644 0.00752 0.00872 0.01046 0.01110 0.01269 0.01397 0.01532 0.01631 0.01666 0.01673 0.01747 0.01786 0.01855 0.01929 0.02115 0.02173 0.02176 0.02884 0.03377 0.03442 0.03898 0.04162 0.04277 0.04351 0.04713 0.04934 0.05086 0.05365 0.05436 0.05676 0.05944 0.06424 0.06903 0.07177 0.07314 0.07421 0.07507 0.08031 0.08465 0.09208 0.10943 0.11634 0.12806 0.13487 0.13698 0.15224 0.15914 0.15980 0.15994 0.16000 0.16000 0.16000 0.16002 0.16003 0.16043 0.16071 0.16114 0.16554 0.17932 0.18306 0.21058 0.22082 0.22557 0.23090 0.24165 0.24615 0.24774 0.24953 0.24998 0.25000 0.25023 0.25152 0.25688 0.27100 0.27843 0.28939 0.29694 0.30738 0.31043 0.31671 0.31817 0.31882 0.31982 0.32483 0.32532 0.32613 0.32730 0.32801 0.33031 0.33091 0.33254 0.33332 0.33364 0.33655 0.33841 0.34263 0.34674 0.34753 0.35928 0.37015 0.37778 0.37944 0.39738 0.41779 0.42175 0.43578 0.45073 0.45360 0.46151 0.46471 0.47347 0.49347 0.49925 0.51048 0.51217 0.51636 0.52254 0.54181 0.56072 0.89763 RFO step: Lambda=-4.08854724D-07. 1 2 3 0.00197191 0.00000146 0.00000000 0.00000097 0.00000046 0.00000046 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 R44 R45 R46 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 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.82749 2.76495 2.77118 1.87542 2.78522 1.87163 2.39261 2.78753 2.64884 2.65805 2.53030 2.67458 2.58278 2.58451 2.62443 1.92466 1.92753 2.59353 2.79157 2.78543 2.61698 2.56671 2.95276 2.92821 2.92911 2.09904 2.95945 2.07859 2.89904 2.09589 2.08511 2.89375 2.08555 2.08832 2.09452 2.08345 2.69886 2.05637 2.71885 2.06852 2.08453 2.08203 2.08573 2.09125 2.07718 2.09131 1.87956 1.90173 1.90139 2.25301 2.17705 1.85283 1.82249 1.94585 2.13027 2.06911 2.08380 2.12042 2.11063 2.05204 2.08981 1.83392 1.99217 1.88080 1.96108 1.88648 1.90468 1.97460 1.93126 1.81571 1.83586 1.95218 1.95774 1.83088 1.85143 1.89612 2.01883 1.91686 1.94179 1.96062 1.86434 1.86823 2.00056 1.84579 1.92059 1.96272 1.88179 1.89302 1.88082 1.93938 1.90460 1.93948 1.94635 1.83350 1.91596 1.92952 1.89732 2.22894 1.84286 2.21139 2.12618 2.14361 2.01329 1.98107 2.12149 2.18060 1.92545 2.32525 2.03249 2.06296 2.16969 2.05054 2.23627 2.02728 2.01964 1.94403 1.88968 1.94455 1.90868 1.86909 1.90748 1.92543 1.89358 1.92564 1.91163 1.89695 1.91058 0.58447 2.72954 -1.46454 1.73172 -0.47605 -2.53287 -0.78779 1.26722 -2.91012 -1.26032 0.88355 2.93580 -1.25694 0.87530 2.99413 1.85505 -2.29590 -0.17706 -0.01115 3.12733 -3.12741 0.01107 -3.13021 0.01886 -0.01254 3.13653 0.00809 -3.14128 -0.00058 3.13920 -3.13481 0.01052 -0.00741 3.13254 -3.11689 0.04009 0.01856 -3.10765 -3.13472 0.00713 -0.00901 3.13284 -1.02503 -3.12427 1.06085 2.13194 0.03270 -2.06537 2.10189 0.00782 -2.08510 -1.05499 3.13412 1.04121 -3.14056 0.00080 0.00221 -3.13774 2.28007 0.17010 -1.95946 -1.84694 2.32628 0.19672 0.27151 -1.83846 2.31517 -0.45111 -2.48408 1.58369 -2.62702 1.62320 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0.00057 0.00035 -0.00069 0.00105 -0.00145 -0.00139 -0.00179 -0.00144 -0.00139 -0.00179 -0.00168 -0.00163 -0.00202 0.00169 0.00119 0.00159 0.00172 0.00122 0.00162 0.00181 0.00131 0.00171 -0.00133 -0.00129 -0.00108 -0.00123 -0.00119 -0.00098 -0.00115 -0.00111 -0.00090 0.00058 0.00034 0.00024 0.00056 0.00031 0.00021 0.00102 0.00077 0.00067 -0.00233 -0.00188 -0.00197 -0.00179 -0.00134 -0.00143 -0.00208 -0.00163 -0.00172 -0.00002 -0.00003 0.00001 0.00000 0.00010 0.00009 -0.00068 -0.00070 -0.00004 -0.00005 -0.00028 -0.00004 -0.00025 -0.00002 -0.00051 -0.00027 0.00031 0.00003 0.00007 0.00003 0.00015 0.00008 -0.00003 0.00007 0.00004 -0.00001 0.00008 0.00003 -0.00003 -0.00005 -0.00009 -0.00002 0.00000 0.00009 -0.00004 -0.00002 -0.00010 -0.00007 -0.00011 -0.00003 0.00005 0.00002 0.00012 0.00009 0.00005 -0.00028 0.00002 0.00006 0.00000 0.00000 0.00007 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00055 0.00000 0.00020 0.00009 0.00009 -0.00019 -0.00018 -0.00004 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0.00124 0.00170 0.00166 0.00166 0.00078 0.00067 0.00067 0.00036 0.00025 0.00025 0.00045 0.00027 -0.00048 0.00087 -0.00164 -0.00154 -0.00198 -0.00172 -0.00162 -0.00206 -0.00198 -0.00188 -0.00232 0.00191 0.00132 0.00179 0.00195 0.00135 0.00183 0.00204 0.00145 0.00193 -0.00116 -0.00118 -0.00094 -0.00109 -0.00110 -0.00086 -0.00096 -0.00097 -0.00073 0.00063 0.00033 0.00028 0.00059 0.00029 0.00024 0.00112 0.00082 0.00076 -0.00253 -0.00207 -0.00218 -0.00190 -0.00145 -0.00156 -0.00224 -0.00178 -0.00189 0.00061 0.00021 0.00068 0.00028 0.00074 0.00035 -0.00046 -0.00044 0.00004 0.00006 -0.00024 -0.00005 -0.00027 -0.00008 2.82698 2.76468 2.77149 1.87545 2.78529 1.87166 2.39275 2.78761 2.64881 2.65812 2.53034 2.67458 2.58286 2.58454 2.62440 1.92462 1.92745 2.59351 2.79157 2.78552 2.61695 2.56669 2.95265 2.92814 2.92901 2.09901 2.95950 2.07861 2.89917 2.09597 2.08516 2.89347 2.08557 2.08838 2.09452 2.08345 2.69893 2.05632 2.71884 2.06854 2.08451 2.08203 2.08577 2.09123 2.07717 2.09132 1.88010 1.90173 1.90159 2.25310 2.17715 1.85264 1.82231 1.94581 2.13016 2.06913 2.08388 2.12020 2.11077 2.05210 2.08981 1.83407 1.99212 1.88076 1.96095 1.88673 1.90453 1.97455 1.93112 1.81531 1.83600 1.95247 1.95789 1.83117 1.85169 1.89592 2.01898 1.91677 1.94141 1.96084 1.86417 1.86803 2.00076 1.84575 1.92054 1.96244 1.88195 1.89282 1.88088 1.93982 1.90441 1.93948 1.94602 1.83367 1.91591 1.92975 1.89731 2.22888 1.84294 2.21136 2.12618 2.14348 2.01341 1.98131 2.12147 2.18039 1.92550 2.32519 2.03249 2.06311 2.16953 2.05055 2.23630 2.02726 2.01962 1.94392 1.88980 1.94450 1.90870 1.86916 1.90744 1.92534 1.89360 1.92565 1.91175 1.89690 1.91057 0.58301 2.72854 -1.46595 1.73252 -0.47553 -2.53211 -0.78982 1.26525 -2.91221 -1.25861 0.88496 2.93713 -1.25672 0.87563 2.99450 1.85472 -2.29612 -0.17724 -0.01217 3.12682 -3.12796 0.01102 -3.12919 0.01921 -0.01196 3.13644 0.00724 -3.14142 0.00021 3.13996 -3.13441 0.01032 -0.00698 3.13161 -3.11691 0.04045 0.01834 -3.10748 -3.13464 0.00740 -0.00937 3.13267 -1.02376 -3.12303 1.06209 2.13363 0.03436 -2.06371 2.10267 0.00849 -2.08443 -1.05463 3.13437 1.04146 -3.14011 0.00107 0.00173 -3.13687 2.27843 0.16856 -1.96144 -1.84866 2.32465 0.19465 0.26953 -1.84034 2.31285 -0.44920 -2.48276 1.58548 -2.62507 1.62455 -0.59039 1.55555 -0.47801 -2.69295 1.02513 -1.04587 -3.10587 3.11107 1.04007 -1.01993 -1.07986 3.13232 1.07232 -1.95967 2.13950 0.06211 0.17846 -2.00556 2.20024 2.30494 0.12092 -1.95647 3.09289 0.93206 -1.16111 -1.16831 2.95404 0.86087 1.03418 -1.12665 3.06337 -1.49311 1.63254 0.57852 -2.57902 2.66439 -0.49315 -0.00725 3.13584 3.13176 -0.00833 0.00335 -3.13780 -3.14017 0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000028 0.009495 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.623834e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 13 13 14 15 15 15 16 16 17 19 20 22 23 23 23 24 24 24 13 14 12 33 16 35 18 14 17 19 19 20 17 22 18 36 37 21 23 24 21 22 12 13 15 25 14 26 16 27 28 18 29 30 31 32 20 34 21 38 39 40 41 42 43 44 1.4962 1.4632 1.4664 0.9924 1.4739 0.9904 1.2661 1.4751 1.4017 1.4066 1.339 1.4153 1.3668 1.3677 1.3888 1.0185 1.02 1.3724 1.4772 1.474 1.3848 1.3582 1.5625 1.5495 1.55 1.1108 1.5661 1.0999 1.5341 1.1091 1.1034 1.5313 1.1036 1.1051 1.1084 1.1025 1.4282 1.0882 1.4388 1.0946 1.1031 1.1018 1.1037 1.1066 1.0992 1.1067 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A76 A77 A78 A79 A80 A81 13 12 16 14 14 17 19 17 18 18 36 21 21 23 21 12 12 12 13 13 15 2 2 2 11 11 14 1 1 1 11 11 16 1 1 1 5 5 12 11 11 11 18 18 29 3 3 3 13 13 31 5 5 7 4 4 8 5 5 6 6 6 17 9 9 10 7 7 10 9 9 9 39 39 40 9 9 9 42 42 43 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 33 35 17 19 19 20 22 36 37 37 23 24 24 22 13 15 25 15 25 25 11 14 26 14 26 26 11 16 27 16 27 27 5 12 28 12 28 28 18 29 30 29 30 30 13 31 32 31 32 32 7 20 20 8 15 15 6 34 34 17 21 21 10 20 20 10 38 38 39 40 41 40 41 41 42 43 44 43 44 44 107.6907 108.9611 108.9417 129.0878 124.7361 106.1594 104.421 111.4889 122.0553 118.551 119.3928 121.4909 120.93 117.5731 119.737 105.0758 114.1431 107.7622 112.3614 108.0874 109.13 113.1362 110.653 104.0323 105.1872 111.8517 112.17 104.9015 106.0793 108.6396 115.6704 109.8281 111.2563 112.3351 106.8187 107.0419 114.6237 105.7559 110.0415 112.4559 107.8187 108.462 107.763 111.1184 109.1255 111.1241 111.5178 105.052 109.7762 110.5533 108.7086 127.7087 105.588 126.7031 121.8211 122.8197 115.3531 113.5069 121.5522 124.9393 110.32 133.2271 116.4528 118.1988 124.314 117.4871 128.1286 116.1546 115.7168 111.385 108.2705 111.4147 109.3593 107.091 109.2908 110.319 108.494 110.3313 109.5285 108.687 109.4682 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 14 14 14 13 13 13 33 33 33 35 35 35 17 17 17 19 19 19 14 14 19 19 14 14 17 17 20 20 19 19 22 22 17 17 36 36 37 37 23 23 24 24 21 21 21 24 24 24 21 21 21 23 23 23 22 22 21 21 13 13 13 15 15 15 25 25 25 12 12 12 15 15 15 25 25 25 12 12 12 13 13 13 25 25 25 2 2 2 11 11 11 26 26 26 1 1 1 11 11 11 27 27 27 11 11 29 29 30 30 5 5 7 7 6 6 17 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 17 17 17 17 20 20 20 13 13 13 14 14 14 12 12 12 16 16 16 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 20 20 17 17 22 22 18 18 18 18 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 21 21 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 11 16 27 5 12 28 11 14 26 13 31 32 1 12 28 1 12 28 7 20 7 20 6 34 6 34 5 34 17 21 5 20 10 38 4 15 4 15 10 20 10 20 39 40 41 39 40 41 42 43 44 42 43 44 9 20 7 38 2 14 26 2 14 26 2 14 26 1 16 27 1 16 27 1 16 27 18 29 30 18 29 30 18 29 30 1 5 28 1 5 28 1 5 28 3 31 32 3 31 32 3 31 32 4 8 4 8 4 8 6 21 6 21 9 10 9 33.4877 156.391 -83.912 99.2201 -27.2759 -145.1229 -45.1368 72.6064 -166.7376 -72.211 50.6239 168.2088 -72.0173 50.151 171.5513 106.2865 -131.5452 -10.1449 -0.6386 179.183 -179.1874 0.6342 -179.3479 1.0804 -0.7186 179.7097 0.4633 -179.9819 -0.0334 179.8629 -179.6114 0.603 -0.4243 179.4812 -178.5845 2.2968 1.0634 -178.0553 -179.6061 0.4086 -0.5165 179.4983 -58.7301 -179.0073 60.782 122.1509 1.8737 -118.3371 120.4294 0.4478 -119.4673 -60.4464 179.5721 59.6569 -179.9407 0.0456 0.1268 -179.779 130.6383 9.7461 -112.2687 -105.822 133.2858 11.271 15.5563 -105.3359 132.6493 -25.8469 -142.3273 90.7386 -150.5171 93.0025 -33.9316 89.0093 -27.4712 -154.4052 58.8023 -59.8566 -177.8994 178.3137 59.6548 -58.388 -61.8166 179.5245 61.4817 -112.317 122.5651 3.5427 10.1912 -114.9267 126.0509 131.9994 6.8815 -112.141 177.3543 53.5216 -66.4019 -66.8302 169.3371 49.4136 59.3825 -64.4502 175.6263 -85.5836 93.5254 33.108 -147.7831 152.6158 -28.2753 -0.3891 179.6952 179.4348 -0.4808 0.2056 -179.7798 -179.903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 316.1875999999998 AuxInfo=1/0/N:23,24,15,16,22,19,11,13,18,20,12,21,17,14,8,10,7,6,9,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,16.2,17.2,18.2,22.1/rA:44OOOO1NN2N2NNN2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s11;s1s11;s1s5s12;s11;s3s13;s5s7;s4s8s15;s5s6;s6s17;s9s10s20;s7s10;s9;s9;s11;s12;s13;s14;s15;s15;s16;s16;s2;s19;s3;s8;s8;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.331528 0.000000 3.627098 5.439668 0.000000 5.532592 3.826171 5.813093 0.000000 2.363326 3.536188 5.598211 5.422424 0.000000 4.420142 5.604225 7.592886 7.222768 2.303599 0.000000 3.488012 4.634931 5.096074 4.500519 2.510570 3.644447 0.000000 5.583123 4.137267 4.779607 2.262077 6.367455 8.498460 5.680915 0.000000 6.679516 7.938918 8.960345 8.183917 4.745835 3.158219 4.246497 9.785072 0.000000 5.633599 6.846510 7.200059 6.336145 4.127774 3.789397 2.447189 7.844668 2.367201 0.000000 2.402676 2.471254 3.179668 3.364659 3.498094 5.761755 3.457055 3.193241 7.519740 5.902023 0.000000 2.410410 1.419076 4.598643 3.486095 2.540415 4.759284 3.267323 4.026991 6.840605 5.571941 1.549631 0.000000 1.461930 3.540116 2.418177 4.737459 3.220254 5.346195 3.264158 4.530459 7.096641 5.589497 1.547097 2.451135 0.000000 1.432465 2.419061 4.750432 4.965803 1.471977 3.704724 3.207482 5.463633 6.189281 5.305145 2.475378 1.563324 2.368503 0.000000 3.676997 3.506957 3.472775 2.419253 4.318724 6.382219 3.326291 2.471047 7.545825 5.594866 1.526882 2.567943 2.533626 3.684929 0.000000 2.368113 4.512045 1.431253 5.783899 4.576291 6.617419 4.689976 4.995317 8.397032 6.904470 2.598637 3.733876 1.534014 3.594883 3.491835 0.000000 3.153554 4.411006 5.695033 5.248738 1.403445 2.329568 1.372040 6.440147 3.743720 2.746214 3.834469 3.182210 3.525169 2.596748 4.178200 4.961352 0.000000 4.870715 3.574898 4.686965 1.217326 5.264445 7.282885 4.398529 1.396729 8.427178 6.501716 2.523738 3.135725 3.889270 4.584369 1.515108 4.744690 5.190822 0.000000 3.415990 4.510068 6.856246 6.690868 1.441526 1.332068 3.618963 7.737605 4.403320 4.547011 4.885850 3.799801 4.522465 2.583740 5.754029 5.741609 2.268128 6.635016 0.000000 4.310039 5.574871 6.992694 6.454571 2.272213 1.407248 2.489588 7.821805 2.473916 2.419124 5.264421 4.484336 4.874116 3.719236 5.585689 6.234406 1.441337 6.533078 2.191992 0.000000 5.472239 6.733928 7.673856 6.934094 3.616210 2.602802 2.885114 8.452359 1.363579 1.395235 6.174930 5.566557 5.789173 5.001559 6.188161 7.128394 2.459341 7.107458 3.608391 1.434199 0.000000 4.776827 5.915899 6.006142 5.181954 3.650321 4.109305 1.365731 6.546925 3.608734 1.359528 4.701982 4.580014 4.481166 4.541129 4.273749 5.803262 2.286018 5.232893 4.481260 2.727180 2.378914 0.000000 7.062672 8.287332 9.752368 9.078741 5.019478 2.919663 5.215915 10.657641 1.479023 3.741252 8.200750 7.338968 7.742644 6.486854 8.453045 9.010910 4.374581 9.322402 4.250416 2.937134 2.476083 4.854723 0.000000 7.910600 9.154064 9.824777 8.908637 6.085551 4.635256 5.140151 10.581769 1.479267 2.812116 8.560058 8.006330 8.155955 7.489396 8.374570 9.427790 4.943026 9.211930 5.862080 3.834174 2.489954 4.171234 2.517319 0.000000 2.954118 2.475596 3.193554 3.690495 4.373202 6.673702 4.574178 2.879243 8.601928 7.019246 1.117426 2.182124 2.197452 3.124780 2.167287 2.637286 4.886211 2.715562 5.678856 6.297119 7.265946 5.813600 9.225377 9.667776 0.000000 3.274232 1.994509 5.313957 2.918752 2.635544 4.572524 2.889272 4.089578 6.320057 4.999885 2.246044 1.117321 3.213775 2.259227 2.630559 4.622052 2.917996 2.947319 3.842514 4.134823 5.065486 4.051667 6.902045 7.406157 3.003923 0.000000 2.077634 4.304078 2.642269 4.853693 3.209656 5.073520 2.548789 4.932800 6.376671 4.720412 2.219988 3.009731 1.113863 2.857735 2.614741 2.205641 3.069839 4.108667 4.507280 4.365000 5.069958 3.599227 7.163755 7.323708 3.091674 3.460127 0.000000 2.029979 2.465739 5.449023 5.711314 2.119223 3.970693 4.264505 6.100735 6.800094 6.211666 3.271951 2.248816 3.210505 1.118095 4.614762 4.155912 3.465782 5.357441 2.671603 4.346001 5.726744 5.565468 6.876149 8.178715 3.634474 2.990028 3.854527 0.000000 3.810555 3.934853 4.047960 2.571219 3.918602 5.739311 2.405029 3.369108 6.564930 4.533536 2.181422 2.766072 2.826950 3.682378 1.120788 4.034399 3.452591 2.145851 5.317482 4.781554 5.221025 3.207491 7.559222 7.319365 3.100673 2.486898 2.507903 4.727173 0.000000 4.083323 4.442602 2.790672 3.210467 5.072307 7.100560 3.867354 2.685217 8.089004 6.019491 2.172821 3.514409 2.702411 4.429346 1.110427 3.246726 4.846100 2.179171 6.511148 6.236821 6.737249 4.665461 9.070923 8.829119 2.579436 3.703958 2.654193 5.365302 1.772437 0.000000 2.492006 5.214563 2.096479 6.780988 4.732292 6.547821 5.065463 6.097173 8.372780 7.085212 3.523237 4.422774 2.189030 3.898830 4.472801 1.105915 5.162004 5.789619 5.706129 6.279455 7.188021 6.122414 8.888592 9.427284 3.638019 5.326050 2.638383 4.338695 4.864652 4.236006 0.000000 2.821648 4.275417 2.001395 5.873439 5.084971 7.230149 5.475147 4.792488 9.241206 7.792106 2.753182 3.840469 2.216371 3.867814 3.802999 1.105590 5.667225 4.793083 6.217134 6.969452 7.962343 6.668188 9.785170 10.329272 2.334998 4.836683 3.133427 4.210089 4.559898 3.634496 1.800010 0.000000 3.284465 0.980613 5.163297 4.437087 4.045806 6.174613 5.252153 4.256702 8.643808 7.549295 2.591846 2.004606 3.511296 2.708143 3.828276 4.169949 5.027120 3.969080 4.985763 6.219206 7.428473 6.579826 8.955890 9.888332 2.226867 2.847016 4.451936 2.555150 4.443082 4.600954 4.846697 3.724936 0.000000 3.692200 4.580042 7.292440 7.282066 2.206253 2.156350 4.608766 8.187438 5.314388 5.623621 5.322459 4.162583 4.982847 2.862319 6.377292 6.051310 3.294654 7.191394 1.080665 3.245968 4.637804 5.543559 4.940472 6.790546 5.954811 4.367496 5.164913 2.500996 6.086636 7.149651 5.950157 6.380183 4.928005 0.000000 3.883109 6.040675 0.980572 6.180655 5.664118 7.472221 4.886508 5.382517 8.556059 6.769099 3.687928 5.030624 2.710662 5.046996 3.794108 1.998119 5.565542 5.127882 6.883561 6.772836 7.313592 5.629723 9.411272 9.329281 3.938958 5.636461 2.532920 5.836486 4.125978 3.046984 2.320346 2.836632 5.868851 7.414122 0.000000 5.458543 4.421818 4.143146 3.178341 6.601110 8.810984 5.990623 1.002116 10.194648 8.239351 3.182909 4.287920 4.321642 5.578661 2.668336 4.480847 6.740695 2.121665 7.989213 8.163846 8.839965 6.909359 11.056469 11.019092 2.654628 4.576478 4.805278 6.186407 3.707664 2.560842 5.583113 4.184130 4.337362 8.398151 4.828968 0.000000 6.470286 4.624227 5.748879 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8.092785 7.019764 7.847623 6.252196 8.475420 9.208388 4.338089 9.031916 3.965502 2.962136 2.827816 5.104443 1.103722 3.256354 9.043195 6.495143 7.367164 6.470994 7.681293 9.334559 9.170821 9.802657 8.546841 4.567172 9.902548 10.963818 10.929454 6.082903 1.774998 1.798767 0.000000 8.508013 9.945263 10.430594 9.655287 6.690915 5.175400 5.841118 11.383767 2.128411 3.546280 9.278442 8.752204 8.742219 8.099172 9.233862 9.902835 5.588420 10.033016 6.414452 4.473803 3.205152 4.871603 2.813026 1.106641 10.364941 8.190005 7.867007 8.714962 8.212894 9.796525 9.722493 10.793608 10.638138 7.307771 9.879191 11.807069 12.033203 5.392912 3.336882 2.534984 3.757694 0.000000 7.835482 8.969013 9.417145 8.183672 6.066103 5.049245 4.699331 9.926971 2.099699 2.248357 8.173226 7.743000 7.824256 7.374565 7.900262 9.050934 4.776864 8.594225 6.126141 3.970417 2.531686 3.529250 3.437079 1.099194 9.281557 7.063071 6.901940 8.129890 6.831380 8.459218 9.040878 9.956843 9.713158 7.143613 8.866636 10.386433 10.537657 3.878740 4.110098 3.591630 4.091241 1.801698 0.000000 8.767163 9.575763 10.813863 9.027065 6.677937 5.168231 5.833612 10.983591 2.128591 3.541875 9.216635 8.517271 8.975477 8.088392 9.070754 10.297865 5.578126 9.613333 6.405760 4.465544 3.199765 4.865325 2.807458 1.106675 10.300615 7.781731 8.168938 8.669417 8.044460 9.764945 10.298057 11.116977 10.381070 7.299446 10.353265 11.543583 11.506933 5.386402 3.772135 2.549114 3.291383 1.798377 1.801057 0.000000 0.3959066 0.1324974 0.1257609 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= 270 271 271 271 271 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14480 LenP2D= 45117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.48D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1173.01199808129 -1172.43599218905 0.576005892243 -1173.10718279752 -0.671190608472 -1173.33907473665 -0.231891939134 -1173.33884414168 0.000230594977 -1173.40097262758 -0.062128485901 -1173.40357691537 -0.002604287790 -1173.40390488068 -0.000327965309 -1173.40399230794 -0.000087427264 -1173.40400057774 -0.000008269802 -1173.40404815076 -0.000047573018 -1173.40405112071 -0.000002969953 -1173.40404975173 0.000001368981 -1173.40405153503 -0.000001783299 -1173.40405159007 -0.000000055036 -1173.40405159176 -0.000000001695 -1173.40405159187 -0.000000000110 -1173.40405159197 -0.000000000093 -1173.40405159196 0.000000000004 -1173.40405159 19 1.168627373646e+03 -7.090218550263e+03 2.574213652516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75626901e-01 1.07774049e+00 1.09982540e+00 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 8 8 8 8 7 7 7 7 7 7 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 1 1 -0.003058507 0.006920138 0.017523338 -0.016162800 -0.030362942 0.003616170 -0.017532679 0.015085429 -0.017719345 0.032062985 -0.056242433 -0.030542080 0.018812755 -0.011100707 0.010293696 0.006574767 -0.003010723 0.006203046 -0.006640634 -0.001599545 0.005983771 0.004633121 0.002203898 0.003214324 0.012953367 -0.000982342 -0.003689100 0.002644829 -0.002323054 0.003343087 0.005421877 0.008026423 -0.001564735 0.009729447 -0.001917203 -0.002649086 -0.003748843 0.006481372 0.006542177 0.012128473 0.000343886 -0.000962503 0.009527935 0.010417529 -0.014889761 0.001791214 -0.002305902 0.003423805 0.010346130 -0.000540383 -0.007284984 -0.034580393 0.043425649 0.017305930 -0.014027338 0.009442470 -0.021366676 -0.011946354 -0.000307213 0.004383372 -0.008886328 0.005704047 -0.008184930 0.002344913 0.000215626 0.000277656 -0.005136347 -0.001835940 0.007074756 -0.005506298 0.004183582 -0.007142669 0.005729255 0.000877657 0.000639321 -0.000747333 0.010348765 0.006897146 -0.006752945 -0.000233565 -0.002709763 0.005100176 -0.004157896 -0.012003473 -0.008914204 -0.002406598 0.007495051 -0.004122207 -0.002917781 0.002581786 0.003179279 -0.003108620 0.003134882 0.005125485 -0.004639249 0.002440185 -0.004916548 0.005071184 0.004951660 -0.000780118 -0.001875574 0.004523724 0.005175478 0.004010703 -0.003099543 -0.003418169 0.014415739 0.007211256 -0.002498202 -0.009755486 -0.005327803 0.001817884 -0.002460136 0.005268944 0.000285163 -0.002098197 -0.002079511 0.000607765 0.002069261 -0.005069606 0.000917439 0.002593211 -0.000074290 0.002409425 -0.000090067 0.002234769 -0.001986193 -0.003349250 0.008512823 0.002043279 -0.002215761 0.001283183 0.056242433 0.010893230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1173.42109747338 -1173.42166906025 -0.000571586869 -1173.42165405117 0.000015009075 -1173.42167431787 -0.000020266698 -1173.42168220384 -0.000007885973 -1173.42168349044 -0.000001286598 -1173.42168365937 -0.000000168926 -1173.42168473011 -0.000001070746 -1173.42168500715 -0.000000277039 -1173.42168500816 -0.000000001006 -1173.42168500827 -0.000000000110 -1173.42168500833 -0.000000000065 -1173.42168501 12 1.168175503598e+03 -7.071916467015e+03 2.565397315599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.783229 -18.776605 -18.768692 -18.724858 -14.067254 -14.041391 -14.018524 -14.004605 -14.001992 -13.994129 -10.004371 -9.998996 -9.991241 -9.977292 -9.969226 -9.962464 -9.961486 -9.957357 -9.955994 -9.940917 -9.925614 -9.925458 -9.923144 -9.902763 -0.975077 -0.949075 -0.940773 -0.937484 -0.934167 -0.906420 -0.874302 -0.828260 -0.821970 -0.798339 -0.742014 -0.711321 -0.699574 -0.662416 -0.658490 -0.645935 -0.619216 -0.587294 -0.584281 -0.571815 -0.550197 -0.529776 -0.519775 -0.501650 -0.488922 -0.485056 -0.471397 -0.465062 -0.459549 -0.451456 -0.437940 -0.427531 -0.418239 -0.415435 -0.412233 -0.399454 -0.395013 -0.394030 -0.388221 -0.377890 -0.372021 -0.361557 -0.360041 -0.356259 -0.347690 -0.343166 -0.341159 -0.337568 -0.321910 -0.309837 -0.305524 -0.298597 -0.292592 -0.277810 -0.260694 -0.259575 -0.242604 -0.240304 -0.232606 -0.227221 -0.224328 -0.222109 -0.202341 -0.193329 -0.184549 -0.059422 -0.040776 -0.019572 -0.013483 0.010138 0.032901 0.048738 0.054396 0.068517 0.072954 0.084688 0.089851 0.093121 0.094925 0.097852 0.101273 0.104285 0.107380 0.119773 0.126847 0.135348 0.140628 0.145654 0.148176 0.150263 0.151699 0.152796 0.155486 0.161229 0.166188 0.175876 0.177317 0.183575 0.185812 0.192653 0.199929 0.208298 0.216318 0.219612 0.221258 0.223072 0.237369 0.238455 0.247351 0.257078 0.265599 0.270962 0.276356 0.283526 0.286613 0.288508 0.290446 0.295048 0.298396 0.302097 0.308386 0.311869 0.322879 0.324136 0.329247 0.333885 0.338285 0.344353 0.349785 0.355969 0.360309 0.367843 0.371827 0.385469 0.388443 0.394016 0.397457 0.407617 0.413229 0.424671 0.431552 0.440644 0.448723 0.460453 0.465534 0.479778 0.484099 0.488409 0.495399 0.507172 0.512125 0.521612 0.529905 0.536927 0.550804 0.558794 0.567931 0.580049 0.585487 0.612446 0.616279 0.627466 0.645473 0.649688 0.651496 0.656661 0.682749 0.700909 0.707139 0.719290 0.740347 0.747856 0.762879 0.780840 0.784367 0.804725 0.815280 0.818067 0.822623 0.830056 0.830404 0.845960 0.858820 0.871125 0.875956 0.888843 0.899415 0.904607 0.909416 0.920015 0.925252 0.942016 0.977329 0.985639 0.989794 1.005632 1.013346 1.027385 1.038173 1.042955 1.052906 1.059761 1.085266 1.096321 1.106227 1.111593 1.115422 1.126072 1.150074 1.155032 1.164803 1.168633 1.191462 1.205059 1.216465 1.222285 1.261494 1.284763 1.300157 1.305281 1.345276 1.404529 1.416808 1.483735 1.488589 1.518135 1.562119 1.615303 1.627247 1.705469 1.740692 1.808675 22.354430 22.399573 22.455980 22.495741 22.507748 22.530010 22.547822 22.569073 22.576403 22.605671 22.616404 22.675410 22.688760 22.730855 31.445974 31.485153 31.495341 31.539229 31.558908 31.592580 41.454944 41.518191 41.549747 41.573848 29.116968 29.119273 29.117897 29.117527 22.043763 22.046728 22.046143 22.046583 22.045407 22.045842 15.958848 15.958302 15.956373 15.952957 15.954694 15.958735 15.956122 15.957444 15.958536 15.951745 15.956838 15.957250 15.957215 15.954888 2.116636 2.017231 2.528238 2.487330 2.573834 1.857720 1.902562 2.072990 2.135718 2.108136 1.600879 1.823482 1.736282 1.549658 1.646650 1.667557 1.686327 1.674932 1.619705 1.732432 1.559721 1.613605 1.612920 1.452209 1.357459 1.560303 1.463856 1.541822 1.640230 1.336196 1.529910 1.095409 1.456776 1.459667 1.333674 1.427144 1.502327 1.459559 1.504469 1.507387 1.496134 1.244232 1.028147 1.573710 1.377933 1.448632 1.190805 2.111233 1.569789 1.350177 1.424670 2.083208 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2.439202 2.326857 2.345348 2.165265 2.357879 2.317053 2.341700 2.234696 2.286032 2.473675 2.478300 2.631607 2.715887 2.588507 2.800941 2.905403 2.712964 2.790250 2.637607 2.940317 2.840757 2.725088 2.638134 2.810183 2.972122 3.095358 2.956368 2.897346 2.693074 2.811347 2.885608 2.683647 2.757310 2.675266 2.670402 2.748635 2.540153 2.741775 2.766910 2.770217 2.892666 2.755209 2.681102 2.724172 2.774259 2.882931 2.799856 2.901342 2.808104 2.798867 2.930102 2.859202 3.037306 3.075420 2.988899 2.910487 3.129500 3.083488 3.640750 3.614445 3.628788 3.961882 4.145676 3.763763 4.243542 4.438698 5.097355 4.850195 5.223132 57.407821 57.413679 57.402217 57.403475 57.397681 57.411786 57.390942 57.395984 57.399777 57.403854 57.385935 57.394707 57.378139 57.393894 80.074336 80.071912 80.071200 80.071307 80.071009 80.069519 105.852906 105.847751 105.843011 105.844451 1.168175503598D+03 PT7141.700S 2018-04-10T20:55:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13243 0.85928 0.94753 0.92868 1.26241 1.01633 1.12013 0.42049 0.22235 0.34284 1.13238 0.85940 0.94864 0.91907 1.12042 1.11952 1.19104 0.33985 0.39948 0.39115 1.13237 0.85950 0.94759 0.90603 1.13119 1.19860 1.10277 0.40373 0.41169 0.34293 1.13252 0.85919 0.97365 0.85555 1.24057 1.08184 1.05478 0.41420 0.26914 0.37354 1.15923 0.83091 0.83232 0.70146 0.98557 1.09659 1.00242 0.08535 0.35281 0.11530 1.15982 0.83022 0.88773 0.78368 1.07994 0.90667 0.91693 0.16661 0.27489 0.06954 1.15971 0.83030 0.87968 0.75898 1.11762 0.91718 0.90759 0.26175 0.25818 -0.01360 1.15916 0.83128 0.82804 0.72232 0.96780 1.01878 1.14839 0.18133 0.25182 0.50351 1.15913 0.83114 0.81720 0.69746 0.95765 1.13236 0.99425 0.06938 0.34014 0.12299 1.15968 0.83042 0.87890 0.73131 0.99708 0.91490 1.03853 0.06330 0.26467 0.22885 1.17435 0.81401 0.73023 0.56019 0.89552 0.85016 0.87091 0.13371 0.02318 0.07268 1.17445 0.81400 0.74187 0.58398 0.82284 0.82495 0.89657 0.03351 0.11373 0.14141 1.17448 0.81388 0.74805 0.56250 0.87686 0.87902 0.78386 0.06633 0.02203 0.09466 1.17449 0.81391 0.74878 0.60744 0.79187 0.78042 0.95047 0.07388 0.04073 0.15578 1.17422 0.81411 0.72297 0.69236 0.95157 0.88921 0.85471 0.25046 0.15649 0.10862 1.17441 0.81413 0.74257 0.65754 0.90844 0.87473 0.80164 0.19518 0.17240 0.08624 1.17428 0.81401 0.76582 0.27346 0.90188 0.84639 0.84365 0.08720 0.16138 -0.03078 1.17461 0.81402 0.79325 0.25059 0.83503 0.86690 0.75365 0.04128 0.08160 0.14504 1.17439 0.81418 0.77984 0.41855 0.82434 0.83266 0.91768 0.11667 0.19979 0.14521 1.17422 0.81394 0.74918 0.41866 0.90365 0.86548 0.86349 0.03912 0.21796 0.05008 1.17439 0.81406 0.77344 0.26551 0.86243 0.80914 0.88351 -0.05439 0.14628 0.08399 1.17445 0.81422 0.78124 0.46736 0.85462 0.79863 0.90766 0.21354 0.20116 0.16433 1.17425 0.81436 0.73678 0.70274 0.90998 0.92349 0.85620 0.17461 0.20732 0.11859 1.17424 0.81437 0.73278 0.71290 0.90440 0.94211 0.84520 0.18011 0.20203 0.14404 0.51398 0.25236 0.51120 0.16834 0.51141 0.23362 0.51442 0.25547 0.50348 0.21620 0.51050 0.25400 0.51302 0.26322 0.51553 0.26444 0.49006 0.18429 0.51247 0.21774 0.48874 0.16626 0.49325 0.18841 0.48844 0.17969 0.51671 0.24397 0.50887 0.23288 0.51329 0.26817 0.50886 0.23441 0.51117 0.26236 0.50251 0.20066 0.51101 0.26050 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 42 43 44 O O O O N N N N N N 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 H H -0.252478 -0.420947 -0.436404 -0.254977 -0.161956 -0.076028 -0.077392 -0.612431 -0.121712 -0.107634 -0.124945 -0.147320 -0.021685 -0.137779 -0.614709 -0.427293 0.162704 0.244022 -0.223304 -0.095782 0.241639 -0.377191 -0.618321 -0.652172 0.233659 0.320458 0.254976 0.230113 0.280319 0.235502 0.223759 0.220029 0.325653 0.269783 0.344999 0.318343 0.331871 0.239317 0.258248 0.218539 0.256732 0.226468 0.296829 0.228496 0.00000 -7.36011760e-02 1.17603857e+00 6.14948324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1871 2.9892 1.5630 3.3784 -104.8027 -148.4340 -141.5221 -7.1142 -3.0315 -9.2924 26.7836 -16.8478 -9.9358 -7.1142 -3.0315 -9.2924 39.4914 76.6642 4.8902 48.0420 -30.9302 -60.8141 -11.4746 8.4432 -5.1531 24.5347 -6588.3902 -1499.6529 -1977.5347 526.6039 202.8012 339.4984 -49.1230 20.4681 -119.1699 -1836.1002 -1613.7320 -587.3501 -0.4542 28.5832 124.4748 0 -1173.421685 8.903E-9 4.745E-5 19.9129416,-12.5258992,-7.3870423,-5.2892475,-2.253873,-6.9086402 C01 [X(C14H20N6O4)] -0.0736012 1.1760386 0.6149483 @ -0.000045686 -0.000061873 -0.000209421 -0.000078005 -0.000088388 -0.000020919 0.000005203 0.000079221 0.000005197 0.000066433 -0.000064581 -0.000033200 -0.000039980 0.000019633 0.000058968 0.000116461 0.000065510 0.000064109 -0.000049735 0.000007302 -0.000033952 -0.000038156 -0.000028614 -0.000010505 -0.000012876 0.000023585 0.000035741 -0.000037129 -0.000001895 0.000026473 0.000000999 -0.000017570 0.000011282 0.000034038 0.000180123 -0.000078977 -0.000001136 -0.000075471 0.000168203 0.000026938 0.000106407 0.000045261 -0.000011967 -0.000084170 -0.000039970 -0.000007619 -0.000064422 0.000037374 0.000029232 -0.000035074 0.000023209 -0.000023584 0.000130913 0.000098331 -0.000045815 -0.000095895 -0.000122202 -0.000000698 -0.000028551 0.000016707 0.000006506 -0.000005248 -0.000028895 0.000035612 0.000007385 0.000011153 -0.000010396 0.000011942 0.000003630 0.000026861 0.000011184 -0.000035113 -0.000008316 0.000003386 -0.000013811 -0.000001363 -0.000049205 0.000008113 0.000009481 0.000014085 -0.000004546 -0.000012974 -0.000001037 0.000019283 -0.000001792 0.000024836 -0.000013069 0.000019384 0.000037849 0.000020197 -0.000020611 0.000012407 -0.000002339 0.000002802 -0.000012984 0.000009284 0.000015555 -0.000008674 0.000032951 0.000024428 -0.000008733 -0.000019898 -0.000001082 -0.000009935 -0.000027075 0.000019707 -0.000003425 -0.000014490 0.000024156 0.000033028 0.000013753 -0.000006252 0.000001368 -0.000003223 -0.000013184 0.000004216 -0.000005137 -0.000001360 -0.000002015 0.000012581 0.000000206 -0.000020203 -0.000016387 0.000000723 -0.000009737 0.000012448 0.000003203 -0.000000667 0.000003908 0.000001788 0.000003987 -0.000005028 316.1875999999998 AuxInfo=1/0/N:23,24,15,16,22,19,11,13,18,20,12,21,17,14,8,10,7,6,9,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,16.2,17.2,18.2,22.1/rA:44OOOO1NN2N2NNN2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s11;s1s11;s1s5s12;s11;s3s13;s5s7;s4s8s15;s5s6;s6s17;s9s10s20;s7s10;s9;s9;s11;s12;s13;s14;s15;s15;s16;s16;s2;s19;s3;s8;s8;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000291730 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H20N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1875999999998 0 1 AuxInfo=1/0/N:23,24,15,16,22,19,11,13,18,20,12,21,17,14,8,10,7,6,9,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,16.2,17.2,18.2,22.1/rA:44OOOO1NN2N2NNN2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s11;s1s11;s1s5s12;s11;s3s13;s5s7;s4s8s15;s5s6;s6s17;s9s10s20;s7s10;s9;s9;s11;s12;s13;s14;s15;s15;s16;s16;s2;s19;s3;s8;s8;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2911.inp" -scrdir="/scratch/" chk=000291730-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 000291730 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 16 16 16 16 14 14 14 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 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 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 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| 0.000338 0.000079 0.083591 0.025962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.811426e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2164.9219821324 280 656 280 89 89 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 44 44 44 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 0 0 0 316.1875999999998 AuxInfo=1/0/N:23,24,15,16,22,19,11,13,18,20,12,21,17,14,8,10,7,6,9,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,16.2,17.2,18.2,22.1/rA:44OOOO1NN2N2NNN2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s11;s1s11;s1s5s12;s11;s3s13;s5s7;s4s8s15;s5s6;s6s17;s9s10s20;s7s10;s9;s9;s11;s12;s13;s14;s15;s15;s16;s16;s2;s19;s3;s8;s8;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.404027 0.000000 3.749002 5.483019 0.000000 5.409912 3.537039 5.763949 0.000000 2.440723 3.597315 5.721120 5.190182 0.000000 4.523796 5.599350 7.786960 6.932818 2.296460 0.000000 3.530674 4.679209 5.141503 4.418347 2.485226 3.655071 0.000000 5.760273 4.217611 4.815827 2.320784 6.465135 8.539154 5.747674 0.000000 6.796846 7.942777 9.142685 7.966784 4.739861 3.183431 4.262480 9.776813 0.000000 5.706860 6.858752 7.299045 6.221046 4.096297 3.793750 2.451374 7.846416 2.365924 0.000000 2.415008 2.528359 3.133413 3.292910 3.533384 5.794758 3.481165 3.352011 7.560367 5.926794 0.000000 2.432982 1.466443 4.602891 3.254325 2.559989 4.748289 3.274679 4.121253 6.839064 5.564738 1.562531 0.000000 1.496243 3.625703 2.481032 4.674671 3.264878 5.420258 3.260696 4.707019 7.166290 5.613361 1.549541 2.470238 0.000000 1.463152 2.494608 4.834989 4.732658 1.475098 3.699804 3.168403 5.585852 6.185586 5.271422 2.485197 1.566073 2.389576 0.000000 3.758285 3.542185 3.350312 2.459591 4.424378 6.496782 3.460447 2.468784 7.672803 5.717374 1.550020 2.612528 2.575107 3.743214 0.000000 2.421514 4.660046 1.473873 5.766540 4.647918 6.724543 4.654808 5.209552 8.464720 6.896118 2.610383 3.789154 1.534107 3.671317 3.469239 0.000000 3.256212 4.467032 5.827416 5.067203 1.401706 2.333819 1.366750 6.518857 3.732765 2.714590 3.887662 3.208438 3.584368 2.597701 4.317318 5.016952 0.000000 4.914507 3.512701 4.641818 1.266112 5.259091 7.242844 4.440891 1.388791 8.399306 6.508462 2.561390 3.104937 3.941220 4.567895 1.531306 4.804957 5.206620 0.000000 3.474016 4.492455 6.995616 6.363018 1.406580 1.338976 3.581634 7.769127 4.418753 4.518857 4.877147 3.758352 4.552520 2.553206 5.815528 5.820469 2.245149 6.560672 0.000000 4.411779 5.584701 7.157047 6.219073 2.253962 1.415330 2.498187 7.855985 2.485935 2.413928 5.299682 4.479293 4.935636 3.705029 5.709942 6.303494 1.428175 6.511876 2.177141 0.000000 5.570815 6.741048 7.823243 6.735384 3.597511 2.619633 2.892366 8.456430 1.372438 1.384848 6.206612 5.560331 5.840168 4.983815 6.310782 7.170252 2.437284 7.087914 3.602136 1.438753 0.000000 4.828676 5.948053 6.057762 5.132995 3.619088 4.113085 1.367664 6.579577 3.610441 1.358245 4.726941 4.582629 4.483466 4.503095 4.404122 5.761219 2.260089 5.274189 4.443644 2.724347 2.372472 0.000000 7.200508 8.293812 9.976382 8.815286 5.032004 2.956294 5.237954 10.660415 1.477237 3.739330 8.253096 7.345975 7.836778 6.504348 8.585372 9.123488 4.378041 9.285097 4.295220 2.956031 2.486746 4.858764 0.000000 7.998216 9.135313 9.956885 8.701990 6.057951 4.653210 5.126057 10.521653 1.473987 2.784808 8.568843 7.979890 8.187079 7.460044 8.466211 9.443163 4.906050 9.158298 5.863785 3.829618 2.477052 4.142221 2.524013 0.000000 2.889182 2.515435 3.115473 3.696902 4.371515 6.664481 4.588070 3.163148 8.619896 7.035252 1.110762 2.175831 2.168779 3.097202 2.182843 2.642788 4.913301 2.818855 5.625864 6.301865 7.276807 5.836455 9.247198 9.661346 0.000000 3.269553 2.035323 5.245686 2.645241 2.619446 4.527823 2.852931 4.107331 6.271767 4.946126 2.220539 1.099943 3.174753 2.227669 2.646012 4.605916 2.893620 2.877283 3.774936 4.085498 5.012207 4.010064 6.864997 7.333109 2.994047 0.000000 2.128291 4.333916 2.756619 4.760733 3.210013 5.130544 2.498522 5.041294 6.430832 4.721706 2.190218 2.973958 1.109096 2.829388 2.643682 2.194831 3.090244 4.121838 4.511751 4.405770 5.101684 3.567020 7.242578 7.338173 3.057143 3.349515 0.000000 2.074745 2.485302 5.587794 5.395963 2.068167 3.897539 4.190456 6.208077 6.737656 6.128302 3.275273 2.203276 3.261177 1.103392 4.643121 4.312482 3.415361 5.295600 2.585326 4.270663 5.652740 5.486962 6.833834 8.096407 3.607610 2.911039 3.851698 0.000000 3.871905 4.010782 3.847261 2.624384 4.046630 5.897062 2.564417 3.313071 6.725784 4.678611 2.160437 2.831482 2.788000 3.742805 1.103628 3.908225 3.618228 2.143376 5.416477 4.943812 5.376736 3.354388 7.730568 7.437762 3.079082 2.549587 2.431379 4.758444 0.000000 4.194232 4.424210 2.642118 3.314299 5.243778 7.323682 4.131777 2.594276 8.378211 6.312280 2.169944 3.544842 2.788401 4.510363 1.105090 3.208297 5.094997 2.187585 6.649344 6.490272 7.015296 4.959700 9.353168 9.095342 2.505053 3.720888 2.822848 5.410263 1.799555 0.000000 2.602049 5.439764 2.144569 6.729408 4.823888 6.681248 4.953188 6.300478 8.398197 6.989317 3.543966 4.514102 2.175454 4.030345 4.427075 1.108374 5.186433 5.828205 5.840791 6.330261 7.179802 5.978740 8.991707 9.378482 3.672844 5.322035 2.562818 4.604230 4.693868 4.177121 0.000000 2.720181 4.423076 2.057143 5.953344 5.076398 7.229818 5.441142 5.176959 9.246841 7.769393 2.803727 3.889869 2.180970 3.865578 3.860937 1.102515 5.673096 4.967214 6.182629 6.965213 7.953255 6.638330 9.809753 10.301632 2.401408 4.847176 3.107993 4.272214 4.515153 3.646227 1.796651 0.000000 3.321335 0.992427 5.186085 4.187472 4.101855 6.184280 5.278825 4.362477 8.661311 7.560066 2.610854 2.020179 3.571461 2.772662 3.820954 4.311867 5.079371 3.907503 4.980357 6.236632 7.442670 6.600406 8.983313 9.880913 2.216437 2.862680 4.468626 2.610438 4.465817 4.518952 5.091050 3.862023 0.000000 3.725502 4.542434 7.433174 6.928192 2.182769 2.155443 4.575348 8.221051 5.337633 5.603261 5.301915 4.110196 5.007486 2.830950 6.421347 6.143282 3.281443 7.102576 1.088184 3.236956 4.639133 5.512412 4.993499 6.804750 5.880921 4.303642 5.169869 2.414098 6.172035 7.250107 6.133430 6.337698 4.904848 0.000000 4.053895 6.062347 0.990426 6.032254 5.798528 7.706399 4.886391 5.282993 8.750213 6.839105 3.595564 5.004865 2.760532 5.139730 3.582071 2.025078 5.690500 4.974117 7.063376 6.952863 7.464258 5.626606 9.667070 9.458856 3.831049 5.512194 2.632710 5.996966 3.816082 2.843318 2.358729 2.880498 5.885019 7.610153 0.000000 5.748343 4.650555 4.203435 3.240869 6.807768 8.968839 6.087521 1.018488 10.254890 8.266407 3.420181 4.490276 4.581671 5.826721 2.637306 4.784086 6.896559 2.113641 8.150119 8.285071 8.905603 6.949213 11.154543 11.004145 3.054267 4.670591 4.973491 6.457908 3.599261 2.358611 5.876618 4.700393 4.604993 8.579632 4.731204 0.000000 6.613898 4.639696 5.809227 2.550288 7.166131 9.173665 6.518143 1.020006 10.398121 8.520722 4.228069 4.778018 5.652897 6.305391 3.406901 6.180967 7.241448 2.079238 8.411146 8.526121 9.113192 7.303674 11.258391 11.123813 3.982394 4.670737 6.005091 6.840947 4.160488 3.602630 7.278242 6.074114 4.819747 8.825738 6.293540 1.759962 0.000000 5.419188 6.451165 5.955925 5.083601 4.545976 5.206739 2.094870 6.362913 4.447318 2.081654 4.956872 5.085496 4.785785 5.231326 4.310776 5.929797 3.257006 5.144540 5.484228 3.818488 3.337865 1.094614 5.792970 4.696332 6.034227 4.500475 3.804864 6.274261 3.219116 4.699667 6.212137 6.852280 7.075621 6.537009 5.432381 6.690476 7.084069 0.000000 6.773875 8.209984 9.673651 9.088616 4.779966 2.644399 5.292138 10.785103 2.141814 4.114390 8.120384 7.253859 7.540751 6.214440 8.613457 8.728325 4.309258 9.438844 3.918749 2.929755 2.813866 5.092426 1.103083 3.279171 9.071659 6.931916 6.997857 6.475549 7.825041 9.334812 8.486282 9.394070 8.803656 4.517778 9.379950 11.203055 11.442369 6.076550 0.000000 8.281151 9.372525 10.982710 9.773179 6.133302 4.036895 6.220891 11.661679 2.101573 4.466508 9.324437 8.431519 8.895563 7.605871 9.599395 10.162815 5.442378 10.279585 5.373283 4.031645 3.370754 5.698112 1.101766 2.518706 10.330460 7.917816 8.260774 7.925594 8.708115 10.350674 9.999388 10.874453 10.075252 6.018962 10.628686 12.169416 12.243852 6.548158 1.799008 0.000000 7.139985 7.814842 10.115475 8.460606 4.814279 2.694226 5.314992 10.402287 2.142672 4.119979 8.092784 7.019764 7.847624 6.252195 8.475420 9.208388 4.338089 9.031915 3.965502 2.962136 2.827816 5.104443 1.103722 3.256354 9.043195 6.495142 7.367164 6.470994 7.681292 9.334559 9.170822 9.802657 8.546840 4.567171 9.902548 10.963818 10.929453 6.082903 1.774998 1.798768 0.000000 8.508013 9.945263 10.430594 9.655287 6.690914 5.175401 5.841118 11.383767 2.128410 3.546280 9.278442 8.752204 8.742219 8.099171 9.233862 9.902834 5.588420 10.033016 6.414452 4.473803 3.205153 4.871603 2.813025 1.106641 10.364941 8.190004 7.867007 8.714962 8.212893 9.796525 9.722493 10.793608 10.638138 7.307770 9.879191 11.807069 12.033202 5.392913 3.336882 2.534983 3.757694 0.000000 7.835482 8.969014 9.417145 8.183672 6.066103 5.049246 4.699331 9.926971 2.099699 2.248357 8.173226 7.743000 7.824256 7.374565 7.900262 9.050935 4.776865 8.594226 6.126141 3.970417 2.531686 3.529250 3.437080 1.099195 9.281556 7.063071 6.901940 8.129891 6.831379 8.459218 9.040878 9.956843 9.713158 7.143613 8.866637 10.386433 10.537657 3.878740 4.110099 3.591631 4.091242 1.801699 0.000000 8.767163 9.575763 10.813863 9.027066 6.677937 5.168231 5.833613 10.983592 2.128591 3.541875 9.216635 8.517271 8.975477 8.088391 9.070754 10.297865 5.578127 9.613333 6.405760 4.465544 3.199765 4.865325 2.807458 1.106676 10.300614 7.781731 8.168938 8.669417 8.044460 9.764945 10.298058 11.116977 10.381070 7.299445 10.353265 11.543583 11.506933 5.386403 3.772134 2.549113 3.291382 1.798378 1.801058 0.000000 C14H20N6O4 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 0 0 0 316.1875999999998 AuxInfo=1/0/N:23,24,15,16,22,19,11,13,18,20,12,21,17,14,8,10,7,6,9,5,3,4,2,1/E:(1,2)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,16.2,17.2,18.2,22.1/rA:44OOOO1NN2N2NNN2CCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s11;s1s11;s1s5s12;s11;s3s13;s5s7;s4s8s15;s5s6;s6s17;s9s10s20;s7s10;s9;s9;s11;s12;s13;s14;s15;s15;s16;s16;s2;s19;s3;s8;s8;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3959066 0.1324974 0.1257609 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= 17020 NPrTT= 87300 LenC2= 14480 LenP2D= 45117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.48D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 270 270 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1173.03736883667 -1172.41238404002 0.624984796657 -1173.09389699474 -0.681512954727 -1173.38135190678 -0.287454912036 -1173.37572856115 0.005623345633 -1173.41577295635 -0.040044395198 -1173.42129978074 -0.005526824398 -1173.42168870675 -0.000388926005 -1173.42174411954 -0.000055412791 -1173.42175045410 -0.000006334557 -1173.42163599394 0.000114460161 -1173.42163836025 -0.000002366316 -1173.42163655586 0.000001804394 -1173.42163902565 -0.000002469796 -1173.42163910793 -0.000000082274 -1173.42163911157 -0.000000003641 -1173.42163911180 -0.000000000233 -1173.42163911186 -0.000000000057 -1173.42163911184 0.000000000015 -1173.42163911 19 1.168175807853e+03 -7.071916966196e+03 2.565397537098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 5.39D+02 1.51D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 3.14D+02 3.43D+00. 132 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 8.11D-01 7.77D-02. 132 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 6.11D-04 2.05D-03. 98 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 6.30D-08 2.53D-05. 13 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 7.45D-12 4.72D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.97D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 641 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.004 12.062 184.579 -3.942 23.628 158.920 498.812 33.159 343.551 -20.988 67.989 283.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7438.700S 2018-04-10T21:26:53.000+02:00 -18.78325 -18.77659 -18.76870 -18.72486 -14.06724 -14.04139 -14.01853 -14.00458 -14.00198 -13.99413 -10.00437 -9.99900 -9.99124 -9.97728 -9.96921 -9.96246 -9.96148 -9.95736 -9.95600 -9.94091 -9.92561 -9.92546 -9.92314 -9.90276 -0.97508 -0.94907 -0.94077 -0.93749 -0.93417 -0.90642 -0.87430 -0.82825 -0.82197 -0.79833 -0.74201 -0.71131 -0.69958 -0.66242 -0.65849 -0.64593 -0.61921 -0.58729 -0.58428 -0.57181 -0.55020 -0.52978 -0.51977 -0.50165 -0.48892 -0.48505 -0.47140 -0.46506 -0.45954 -0.45146 -0.43794 -0.42753 -0.41824 -0.41544 -0.41223 -0.39946 -0.39501 -0.39403 -0.38822 -0.37789 -0.37202 -0.36156 -0.36004 -0.35626 -0.34769 -0.34317 -0.34116 -0.33757 -0.32191 -0.30984 -0.30552 -0.29860 -0.29259 -0.27782 -0.26069 -0.25957 -0.24260 -0.24030 -0.23260 -0.22722 -0.22433 -0.22211 -0.20233 -0.19333 -0.18454 -0.05942 -0.04077 -0.01958 -0.01347 0.01014 0.03290 0.04875 0.05440 0.06852 0.07295 0.08467 0.08985 0.09312 0.09493 0.09786 0.10128 0.10428 0.10738 0.11978 0.12686 0.13535 0.14064 0.14564 0.14819 0.15027 0.15171 0.15280 0.15548 0.16123 0.16619 0.17587 0.17731 0.18358 0.18582 0.19266 0.19993 0.20830 0.21633 0.21962 0.22127 0.22308 0.23736 0.23847 0.24735 0.25708 0.26563 0.27100 0.27637 0.28353 0.28662 0.28852 0.29045 0.29506 0.29838 0.30210 0.30839 0.31193 0.32289 0.32414 0.32923 0.33389 0.33830 0.34441 0.34979 0.35597 0.36029 0.36784 0.37185 0.38547 0.38848 0.39401 0.39747 0.40765 0.41320 0.42467 0.43154 0.44064 0.44875 0.46046 0.46554 0.47978 0.48413 0.48841 0.49543 0.50721 0.51214 0.52163 0.52990 0.53693 0.55078 0.55883 0.56792 0.58006 0.58551 0.61245 0.61630 0.62749 0.64543 0.64970 0.65149 0.65667 0.68276 0.70090 0.70713 0.71929 0.74036 0.74785 0.76289 0.78083 0.78437 0.80473 0.81528 0.81806 0.82262 0.83006 0.83040 0.84596 0.85883 0.87110 0.87595 0.88883 0.89942 0.90461 0.90941 0.92001 0.92525 0.94201 0.97729 0.98565 0.98980 1.00563 1.01337 1.02738 1.03816 1.04298 1.05291 1.05976 1.08526 1.09632 1.10623 1.11159 1.11543 1.12606 1.15010 1.15503 1.16481 1.16862 1.19144 1.20508 1.21648 1.22230 1.26149 1.28478 1.30015 1.30528 1.34528 1.40450 1.41683 1.48373 1.48861 1.51815 1.56212 1.61528 1.62725 1.70545 1.74067 1.80867 22.35443 22.39957 22.45599 22.49574 22.50775 22.53001 22.54782 22.56907 22.57640 22.60568 22.61640 22.67542 22.68877 22.73086 31.44597 31.48516 31.49535 31.53925 31.55892 31.59259 41.45496 41.51817 41.54973 41.57384 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 42 43 44 O O O O N N N N N N 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 H H -0.252422 -0.420913 -0.436387 -0.254970 -0.162118 -0.076162 -0.077489 -0.612440 -0.121698 -0.107644 -0.124197 -0.147551 -0.021743 -0.138069 -0.614818 -0.427362 0.162901 0.244011 -0.223117 -0.095610 0.241661 -0.377199 -0.618479 -0.652050 0.233521 0.320464 0.254931 0.230189 0.280292 0.235474 0.223761 0.220032 0.325656 0.269683 0.344994 0.318344 0.331871 0.239326 0.258279 0.218573 0.256774 0.226449 0.296773 0.228479 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 24 O O O O N N N N N N C C C C C C C C C C C C C C -0.252422 -0.095257 -0.091393 -0.254970 -0.162118 -0.076162 -0.077489 0.037774 -0.121698 -0.107644 0.109324 0.172914 0.233188 0.092120 -0.099052 0.016432 0.162901 0.244011 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