Gaussian 09 GINC-KIMIK2079 CBGUSER 000281951 EM64L-G09RevD.01 25-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 284.24839999999983 0 1 AuxInfo=1/0/N:21,14,13,18,19,16,17,10,9,11,20,7,8,15,12,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s7;s6;s8s9;s8;s4s6s11;s6;s7;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9416.inp" -scrdir="/scratch/" chk=000281951.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 000281951 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 32 16 16 14 14 12 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 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 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 (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 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 2 3 5 15 5 12 36 7 9 12 13 8 14 22 10 11 23 10 24 25 26 27 12 28 29 30 31 32 33 34 35 16 17 18 37 19 38 20 39 20 40 21 41 42 43 1.4421 1.453 1.7451 1.7161 1.3737 1.2927 1.0299 1.5752 1.5647 1.5428 1.509 1.5658 1.5177 1.11 1.555 1.5548 1.0943 1.5521 1.1003 1.0991 1.1002 1.0994 1.5224 1.1013 1.1028 1.0984 1.0951 1.098 1.0958 1.0969 1.0967 1.4007 1.3996 1.3937 1.0973 1.3955 1.0965 1.4069 1.088 1.4052 1.0879 1.4921 1.0988 1.0989 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 2 2 2 3 3 5 5 1 1 4 7 7 7 9 9 12 6 6 6 8 8 14 7 7 7 10 10 11 6 6 6 10 10 24 8 8 8 9 9 26 8 8 8 12 12 28 4 4 6 6 6 6 30 30 31 7 7 7 33 33 34 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 20 20 20 41 41 42 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 5 15 5 15 15 12 4 36 36 9 12 13 12 13 13 8 14 22 14 22 22 10 11 23 11 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 6 11 11 30 31 32 31 32 32 33 34 35 34 35 35 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 21 21 41 42 43 42 43 43 118.72 109.6445 110.7244 101.4833 110.2152 104.8086 121.9806 112.2232 120.7073 120.4732 101.046 100.9962 116.7272 104.9123 114.805 116.2292 93.6494 116.0513 110.6938 115.8869 111.143 108.7571 101.1303 102.6723 115.7344 107.5156 114.4487 113.907 103.8241 111.4368 111.0499 112.1583 111.8094 106.6661 103.5483 111.2342 112.061 111.5702 111.9096 106.6304 102.2289 112.25 111.4874 112.255 111.5607 107.1349 122.3277 131.1599 106.5079 111.1327 111.7511 111.1795 107.9534 106.8203 107.7894 111.1546 112.6534 110.9254 107.4018 107.6569 106.7954 119.7514 120.3792 119.8689 120.2402 119.8879 119.8714 120.1718 120.0538 119.7743 120.0371 119.886 120.0768 120.0844 119.807 120.1085 119.5967 120.1561 120.2425 112.5657 112.5544 110.5604 106.9484 106.9413 106.9319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2 2 3 3 15 15 2 2 3 3 5 5 12 12 5 5 9 9 9 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 9 9 13 13 7 7 7 9 9 9 12 12 12 6 6 6 14 14 14 22 22 22 6 6 6 8 8 8 22 22 22 7 7 7 11 11 11 23 23 23 7 7 7 10 10 10 23 23 23 6 6 6 24 24 24 25 25 25 8 8 28 28 29 29 1 1 17 17 1 1 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 5 5 5 5 5 5 15 15 15 15 15 15 5 5 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 4 36 4 36 4 36 16 17 16 17 16 17 1 36 6 11 8 14 22 8 14 22 8 14 22 10 24 25 10 24 25 10 24 25 4 11 4 11 4 11 30 31 32 30 31 32 30 31 32 10 11 23 10 11 23 10 11 23 33 34 35 33 34 35 33 34 35 9 26 27 9 26 27 9 26 27 12 28 29 12 28 29 12 28 29 8 26 27 8 26 27 8 26 27 4 6 4 6 4 6 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 21 19 21 18 21 18 21 41 42 43 41 42 43 -56.019 95.6024 177.5991 -30.7794 62.8639 -145.5147 -138.249 41.502 -4.8701 174.881 103.5987 -76.6502 167.1335 15.4374 177.9946 -2.8835 55.164 176.3713 -59.0691 -52.5962 68.6111 -166.8293 -179.6045 -58.3972 66.1624 -34.1371 -155.061 86.1719 70.5243 -50.3997 -169.1668 -160.6516 78.4245 -40.3426 -147.1744 33.5151 108.1272 -71.1833 -19.839 160.8505 -176.8902 -56.2252 64.2628 -58.9181 61.7468 -177.7651 64.0209 -175.3142 -54.8261 -56.4981 54.518 179.2324 -177.8373 -66.8212 57.8932 57.3501 168.3662 -66.9194 -166.7208 -46.1242 73.5327 -58.3007 62.296 -178.0472 67.7298 -171.6736 -52.0167 37.145 -82.8113 157.9289 -70.105 169.9386 50.6789 162.2839 42.3275 -76.9322 -35.716 -156.2046 83.5868 70.4514 -50.0372 -170.2458 -161.6236 77.8878 -42.3208 -1.6373 118.0895 -122.5237 118.8004 -121.4728 -2.086 -121.431 -1.7042 117.6826 -178.2004 1.0258 -57.7152 121.5109 62.5484 -118.2254 179.4196 -0.3009 -0.3328 179.9468 -179.4452 0.6773 0.3056 -179.5719 0.2162 -179.7134 179.9367 0.0071 -0.1626 179.7533 179.7153 -0.3688 -0.072 -179.2897 179.8575 0.6398 0.0452 179.2622 -179.8704 -0.6534 -150.9449 -29.9866 89.5245 29.8425 150.8008 -89.6881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 75972 LenC2= 13325 LenP2D= 41442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.19D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00421 0.00459 0.00615 0.00656 0.00765 0.00872 0.01098 0.01555 0.01628 0.01686 0.01871 0.02027 0.02075 0.02086 0.02109 0.02116 0.02130 0.02160 0.02272 0.02820 0.02894 0.03483 0.03776 0.04074 0.04173 0.04276 0.04419 0.04993 0.05183 0.05262 0.05495 0.05599 0.05671 0.05697 0.05777 0.05784 0.06745 0.06921 0.07045 0.07160 0.07316 0.07515 0.07858 0.08408 0.09143 0.09681 0.09939 0.10018 0.11105 0.11680 0.12399 0.12433 0.13000 0.14546 0.15940 0.15985 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16023 0.16067 0.16104 0.16328 0.17876 0.18197 0.19838 0.21475 0.22007 0.22770 0.23082 0.23893 0.24214 0.24994 0.25004 0.25053 0.25162 0.25411 0.25879 0.26213 0.27018 0.27078 0.27762 0.29008 0.30914 0.31706 0.32682 0.33324 0.33410 0.33506 0.33580 0.33658 0.33685 0.33772 0.33783 0.33807 0.33834 0.33885 0.33983 0.33993 0.34041 0.34074 0.34121 0.34216 0.34311 0.34527 0.35046 0.35066 0.41332 0.41819 0.43589 0.45018 0.45358 0.45833 0.47393 0.48320 0.55308 0.76597 0.96751 RFO step: Lambda=-2.27334375D-06. 1 2 3 0.00145976 0.00000258 0.00000000 0.00000595 0.00000584 0.00000584 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 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 A82 A83 A84 A85 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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.07534 3.07768 3.66680 3.53655 2.63917 2.47634 1.97912 2.97903 2.97954 2.89159 2.88598 2.95898 2.90514 2.09569 2.94547 2.94391 2.08278 2.97174 2.08535 2.08967 2.08779 2.08736 2.89460 2.09645 2.09348 2.08667 2.08965 2.08737 2.08974 2.08837 2.08898 2.65249 2.65162 2.66745 2.06858 2.66799 2.06758 2.68483 2.07124 2.68384 2.07126 2.86815 2.08558 2.08579 2.09240 2.12518 1.95003 1.89066 1.77989 1.91891 1.76415 2.07375 1.92315 1.81104 2.04804 1.74724 1.75197 2.07070 1.82686 2.00546 2.02016 1.65054 2.02953 1.90826 2.04050 1.91758 1.90337 1.77085 1.78766 2.01885 1.88399 1.99515 1.98384 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0.00158 0.00131 0.00125 0.00155 0.00127 0.00142 0.00171 0.00143 -0.00070 0.00188 -0.00075 0.00183 -0.00052 0.00206 -0.00013 -0.00008 0.00036 0.00041 -0.00006 -0.00033 -0.00055 -0.00082 0.00014 -0.00019 0.00009 -0.00024 0.00024 0.00013 0.00051 0.00040 -0.00042 -0.00032 -0.00008 0.00002 0.00022 0.00012 0.00033 0.00023 0.00009 -0.00004 0.00000 0.00018 0.00006 0.00010 3.07558 3.07748 3.66813 3.53886 2.63724 2.47594 1.97955 2.97898 2.97939 2.89142 2.88582 2.95901 2.90514 2.09563 2.94557 2.94397 2.08274 2.97169 2.08536 2.08967 2.08779 2.08746 2.89467 2.09644 2.09349 2.08672 2.08964 2.08741 2.08975 2.08842 2.08899 2.65219 2.65129 2.66772 2.06853 2.66826 2.06754 2.68487 2.07119 2.68381 2.07119 2.86819 2.08562 2.08584 2.09241 2.12512 1.95003 1.89064 1.78046 1.91890 1.76358 2.07515 1.92222 1.80978 2.04650 1.74719 1.75224 2.07041 1.82665 2.00542 2.02046 1.65055 2.02913 1.90852 2.04052 1.91764 1.90344 1.77109 1.78724 2.01886 1.88404 1.99526 1.98384 1.81666 1.94697 1.90251 1.97352 1.94444 1.87935 1.79885 1.93047 1.95525 1.94037 1.96397 1.87575 1.76497 1.96566 1.96087 1.97321 1.93208 1.86842 2.14580 2.25137 1.88591 1.92997 1.93398 1.94037 1.89229 1.87080 1.89450 1.93374 1.96008 1.93326 1.88379 1.87715 1.87253 2.06330 2.06045 2.15918 2.05166 2.10276 2.12866 2.05156 2.10044 2.13114 2.11515 2.08191 2.08613 2.11543 2.08215 2.08560 2.07339 2.10421 2.10530 1.94739 1.94779 1.93251 1.88800 1.87256 1.87220 -0.67591 1.52764 -2.97302 -0.76947 1.33126 -2.74837 -2.72211 0.39624 -0.36172 2.75663 1.51002 -1.65481 2.71187 0.64896 3.10749 -0.01731 0.96818 3.11629 -1.00270 -0.90108 1.24703 -2.87197 -3.11988 -0.97177 1.19242 -0.60942 -2.74304 1.46712 1.19971 -0.93390 -3.00693 -2.84803 1.30154 -0.77149 -2.57327 0.55460 1.90457 -1.25075 -0.32170 2.80617 3.12136 -1.06308 1.04538 -1.09744 1.00130 3.10976 1.03653 3.13527 -1.03945 -0.98771 0.95842 3.12565 -3.12697 -1.18085 0.98638 0.97541 2.92153 -1.19442 -3.00862 -0.90056 1.19279 -1.08018 1.02788 3.12123 1.10775 -3.06737 -0.97402 0.62509 -1.45029 2.74060 -1.24632 2.96149 0.86920 2.81076 0.73538 -1.35691 -0.63682 -2.74789 1.42367 1.22335 -0.88772 -2.99934 -2.82716 1.34495 -0.76667 -0.00458 2.06391 -2.11416 2.11142 -2.10328 0.00184 -2.05227 0.01621 2.12133 -3.11251 0.04391 -1.00677 2.14964 1.08941 -2.03736 3.11791 -0.00847 0.00097 -3.12541 -3.11999 0.01172 -0.00302 3.12870 0.00102 -3.13960 3.12716 -0.01346 0.00312 -3.13758 -3.12840 0.01408 -0.00086 -3.11714 3.13976 0.02347 -0.00129 3.11498 3.13941 -0.02750 -2.65113 -0.53660 1.54763 0.51624 2.63076 -1.56819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000753 0.000072 0.006800 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.654713e-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 R44 R45 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 2 3 5 15 5 12 36 7 9 12 13 8 14 22 10 11 23 10 24 25 26 27 12 28 29 30 31 32 33 34 35 16 17 18 37 19 38 20 39 20 40 21 41 42 43 1.6274 1.6286 1.9404 1.8715 1.3966 1.3104 1.0473 1.5764 1.5767 1.5302 1.5272 1.5658 1.5373 1.109 1.5587 1.5578 1.1022 1.5726 1.1035 1.1058 1.1048 1.1046 1.5318 1.1094 1.1078 1.1042 1.1058 1.1046 1.1058 1.1051 1.1054 1.4036 1.4032 1.4116 1.0946 1.4118 1.0941 1.4208 1.0961 1.4202 1.0961 1.5178 1.1036 1.1038 1.1072 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 A82 A83 A84 A85 2 2 2 3 3 5 5 1 1 4 7 7 7 9 9 12 6 6 6 8 8 14 7 7 7 10 10 11 6 6 6 10 10 24 8 8 8 9 9 26 8 8 8 12 12 28 4 4 6 6 6 6 30 30 31 7 7 7 33 33 34 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 20 20 20 41 41 42 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 5 15 5 15 15 12 4 36 36 9 12 13 12 13 13 8 14 22 14 22 22 10 11 23 11 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 6 11 11 30 31 32 31 32 32 33 34 35 34 35 35 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 21 21 41 42 43 42 43 43 121.7639 111.7285 108.327 101.9801 109.9456 101.0781 118.817 110.1886 103.7649 117.3439 100.1097 100.3803 118.6422 104.6712 114.9046 115.7469 94.5687 116.2838 109.335 116.9123 109.8691 109.0548 101.4622 102.4256 115.6718 107.9446 114.3139 113.6659 104.0912 111.553 109.0124 113.0727 111.4016 107.6767 103.0605 110.5984 112.0302 111.1707 112.5308 107.4852 101.1314 112.6183 112.3675 113.0684 110.6686 107.0538 122.9388 129.005 108.0524 110.5696 110.8116 111.1716 108.4242 107.1944 108.5479 110.7866 112.3082 110.7673 107.936 107.5476 107.2958 118.2364 118.0839 123.6658 117.5766 120.4565 121.961 117.5673 120.3235 122.1069 121.1959 119.2783 119.5258 121.2147 119.2901 119.4952 118.7796 120.574 120.6304 111.5673 111.5938 110.72 108.1891 107.2934 107.2731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2 2 3 3 15 15 2 2 3 3 5 5 12 12 5 5 9 9 9 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 9 9 13 13 7 7 7 9 9 9 12 12 12 6 6 6 14 14 14 22 22 22 6 6 6 8 8 8 22 22 22 7 7 7 11 11 11 23 23 23 7 7 7 10 10 10 23 23 23 6 6 6 24 24 24 25 25 25 8 8 28 28 29 29 1 1 17 17 1 1 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 5 5 5 5 5 5 15 15 15 15 15 15 5 5 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 4 36 4 36 4 36 16 17 16 17 16 17 1 36 6 11 8 14 22 8 14 22 8 14 22 10 24 25 10 24 25 10 24 25 4 11 4 11 4 11 30 31 32 30 31 32 30 31 32 10 11 23 10 11 23 10 11 23 33 34 35 33 34 35 33 34 35 9 26 27 9 26 27 9 26 27 12 28 29 12 28 29 12 28 29 8 26 27 8 26 27 8 26 27 4 6 4 6 4 6 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 21 19 21 18 21 18 21 41 42 43 41 42 -38.8194 87.6182 -170.4147 -43.9771 76.2014 -157.361 -155.8622 22.8318 -20.6159 158.0781 86.6054 -94.7007 155.5013 37.1064 178.0683 -1.1373 55.4572 178.5428 -57.4584 -51.6528 71.4328 -164.5684 -178.7557 -55.6701 68.3287 -34.8604 -157.1082 84.1144 68.7825 -53.4652 -172.2426 -163.1473 74.605 -44.1724 -147.4877 31.8629 109.0724 -71.577 -18.4842 160.8665 178.6595 -61.0906 59.7162 -63.0403 57.2096 178.0164 59.2309 179.4808 -59.7124 -56.6247 54.8803 179.0712 -179.2228 -67.7178 56.4731 55.8359 167.3409 -68.4682 -172.4832 -51.7 68.2521 -61.9762 58.807 178.759 63.3738 -175.843 -55.891 35.8804 -83.0173 157.0924 -71.3636 169.7387 49.8484 161.0967 42.1991 -77.6913 -36.4019 -157.3722 81.6302 70.1717 -50.7986 -171.7962 -161.9159 77.1138 -43.8838 -0.3362 118.1626 -121.2073 120.9034 -120.5978 0.0323 -117.6676 0.8312 121.4613 -178.2931 2.4082 -57.6407 123.0606 62.4485 -116.8502 178.6508 -0.4806 0.0354 -179.0961 -178.7591 0.6905 -0.1416 179.3079 0.0504 -179.8745 179.1679 -0.757 0.1653 -179.7772 -179.2738 0.7837 -0.025 -178.5809 179.8998 1.3438 -0.0865 178.4686 179.8559 -1.589 -151.9033 -30.7427 88.6729 29.5676 150.7282 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.24839999999983 AuxInfo=1/0/N:21,14,13,18,19,16,17,10,9,11,20,7,8,15,12,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s7;s6;s8s9;s8;s4s6s11;s6;s7;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442134 0.000000 1.452977 2.490921 0.000000 2.597246 3.015078 3.712834 0.000000 1.745106 2.610991 2.483168 1.373671 0.000000 5.050211 5.165679 6.191289 2.486849 3.766841 0.000000 6.164009 6.496161 7.122731 3.584220 4.646222 1.575155 0.000000 6.095402 6.383561 6.865033 3.676428 4.450692 2.290626 1.565844 0.000000 5.740525 5.520316 6.867235 3.385170 4.547468 1.564654 2.423565 2.440836 0.000000 6.412497 6.348127 7.311249 4.070281 4.969292 2.453071 2.410382 1.554994 1.552064 0.000000 4.724175 5.161968 5.365682 2.565001 3.022834 2.456168 2.436698 1.554815 2.940758 2.508139 0.000000 3.828223 4.160827 4.806157 1.292696 2.332169 1.542823 2.405930 2.395385 2.463915 2.904568 1.522387 0.000000 5.201701 5.257729 6.502355 2.942739 4.298668 1.508990 2.626050 3.742914 2.589644 3.826332 3.831133 2.591374 0.000000 6.321325 6.945767 7.156465 3.938112 4.810295 2.623833 1.517739 2.613537 3.854372 3.840592 3.022863 3.012963 3.205964 0.000000 1.716073 2.603112 2.603696 3.122927 2.742472 5.313566 6.400542 6.727482 6.307850 7.179596 5.507780 4.373920 5.025854 6.287791 0.000000 2.700449 3.778960 2.918997 4.258788 3.667901 6.426554 7.334219 7.683383 7.542076 8.314904 6.412399 5.434204 6.129531 6.974164 1.400688 0.000000 2.707959 3.073653 3.893270 3.194378 3.405874 4.881225 6.083949 6.674067 5.892763 6.994668 5.701702 4.334733 4.231590 6.043153 1.399591 2.423510 0.000000 3.998049 4.939334 4.310070 5.193065 4.841295 7.070340 7.919076 8.491923 8.301997 9.171212 7.353486 6.292390 6.525300 7.402390 2.422965 1.393733 2.799654 0.000000 4.004181 4.422822 5.024218 4.361018 4.646240 5.698275 6.774276 7.588732 6.834559 7.990827 6.741601 5.369333 4.781135 6.529957 2.422756 2.798573 1.395550 2.430365 0.000000 4.519415 5.207127 5.198641 5.240961 5.251703 6.754224 7.668564 8.453924 7.993903 9.030874 7.504995 6.269554 5.936278 7.198940 2.803387 2.425843 2.426573 1.406856 1.405219 0.000000 6.011351 6.656964 6.648468 6.586442 6.687696 7.836944 8.654725 9.592650 9.125407 10.203134 8.758966 7.521385 6.861214 8.061578 4.295380 3.791944 3.793520 2.512873 2.512557 1.492067 0.000000 7.147530 7.367857 8.169500 4.551497 5.691296 2.224581 1.109957 2.222087 2.633870 2.613770 3.431134 3.398442 2.960576 2.149171 7.326985 8.292600 6.869475 8.798845 7.468803 8.424041 9.315784 0.000000 6.947160 7.322792 7.577847 4.627513 5.243518 3.335683 2.266594 1.094323 3.428826 2.241453 2.234736 3.380185 4.730144 2.952124 7.606470 8.467350 7.635769 9.273793 8.519572 9.302395 10.413106 2.683948 0.000000 5.228445 4.780887 6.371425 3.211215 4.260999 2.217473 3.384799 3.200496 1.100296 2.215345 3.269569 2.629191 3.020173 4.719381 5.959555 7.271239 5.592630 8.122510 6.658245 7.860102 9.069661 3.719387 4.201377 0.000000 6.613007 6.296046 7.818223 4.288326 5.529829 2.211708 2.888549 3.215549 1.099134 2.210106 3.969512 3.439764 2.740024 4.313279 7.034994 8.288542 6.438281 8.938328 7.250924 8.478481 9.505039 2.676397 4.084499 1.764207 0.000000 7.495875 7.395562 8.410685 5.111675 6.055566 3.201514 2.847118 2.206257 2.207890 1.100164 3.479577 3.921499 4.414295 4.268574 8.206212 9.341367 7.937800 10.142083 8.862981 9.929466 11.037642 2.617376 2.514777 2.966141 2.365076 0.000000 6.339464 6.177940 7.117844 4.285007 4.960628 3.236192 3.384387 2.216074 2.211582 1.099429 2.693607 3.272482 4.622354 4.721927 7.342496 8.492981 7.304046 9.474376 8.422865 9.448847 10.708048 3.701366 2.726193 2.377592 2.944308 1.763928 0.000000 4.694114 4.993676 5.185134 2.951624 3.099941 3.233778 3.403408 2.219692 3.293897 2.692397 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0.90774 0.86533 0.06990 0.11298 0.17087 1.17439 0.81396 0.76029 0.51293 0.87785 0.87401 0.86199 0.15751 -0.02583 0.14340 1.17435 0.81404 0.75230 0.53928 0.87578 0.88198 0.87460 0.21228 0.08435 0.16836 1.17435 0.81403 0.75204 0.54225 0.85955 0.89995 0.87396 0.10689 0.18999 0.18725 1.17443 0.81400 0.76553 0.36333 0.84809 0.87764 0.85348 -0.02438 -0.07488 -0.08099 1.17415 0.81431 0.72438 0.72551 0.91851 0.89733 0.93745 0.20680 0.17244 0.24583 0.51673 0.25566 0.52210 0.23177 0.51668 0.24698 0.51816 0.23996 0.51826 0.24809 0.51822 0.27151 0.51252 0.26368 0.51159 0.23768 0.51185 0.26535 0.51500 0.27172 0.51314 0.26068 0.51420 0.26703 0.51498 0.24966 0.51416 0.26069 0.48196 0.17620 0.50756 0.20840 0.50803 0.22149 0.51782 0.23305 0.51803 0.23203 0.51161 0.25667 0.51149 0.25725 0.50743 0.24767 1.5059 5.6146 -1.3098 5.9588 -111.5619 -142.7672 -133.3783 -17.1057 -0.4575 5.6129 17.6739 -13.5314 -4.1425 -17.1057 -0.4575 5.6129 -35.1985 75.2247 17.8848 26.8238 58.3214 -9.2810 8.4531 18.7194 9.7563 3.1921 -7029.3320 -2385.2735 -896.6193 -164.5344 126.8675 -169.5315 -61.3354 39.1991 -55.8965 -1581.3848 -1355.8643 -556.9213 -18.1384 -22.7795 -28.3999 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 0 284.24839999999983 AuxInfo=1/0/N:21,14,13,18,19,16,17,10,9,11,20,7,8,15,12,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s7;s6;s8s9;s8;s4s6s11;s6;s7;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627398 0.000000 1.628636 2.844532 0.000000 2.754271 3.172607 3.999317 0.000000 1.940387 2.958310 2.780195 1.396587 0.000000 5.193876 5.189399 6.439751 2.497840 3.770294 0.000000 6.321570 6.557640 7.374368 3.588113 4.616404 1.576435 0.000000 6.163716 6.423544 6.967393 3.680523 4.391253 2.308721 1.565824 0.000000 5.789296 5.440170 6.968241 3.407733 4.551907 1.576704 2.417383 2.451587 0.000000 6.411975 6.282674 7.312992 4.081074 4.923887 2.483209 2.418941 1.558677 1.572575 0.000000 4.782099 5.264460 5.461295 2.567133 2.947952 2.477971 2.434840 1.557850 2.970436 2.520436 0.000000 3.964706 4.265326 5.041324 1.310422 2.330653 1.530166 2.386592 2.386327 2.459572 2.896956 1.531759 0.000000 5.391984 5.261304 6.845031 2.945780 4.327349 1.527195 2.669365 3.786321 2.616548 3.881128 3.862388 2.589205 0.000000 6.597418 7.135034 7.571374 3.980203 4.827843 2.644787 1.537336 2.644679 3.874025 3.874616 3.058744 3.042983 3.247792 0.000000 1.871463 2.840093 2.869546 3.417918 2.943295 5.717689 6.814066 7.040487 6.654000 7.472715 5.751505 4.708706 5.481990 6.766277 0.000000 2.821022 4.085125 3.143895 4.374299 3.651725 6.680826 7.575748 7.783821 7.743684 8.419618 6.423094 5.580054 6.500182 7.286539 1.403639 0.000000 2.818462 3.107777 4.114130 3.699526 3.739422 5.608604 6.840685 7.312536 6.545965 7.610013 6.228684 4.939040 5.018402 6.844568 1.403177 2.474417 0.000000 4.131216 5.211398 4.535990 5.366801 4.859194 7.455379 8.307399 8.721567 8.641737 9.416571 7.460936 6.529869 7.041627 7.848588 2.407722 1.411556 2.836169 0.000000 4.129633 4.496264 5.247653 4.838258 4.923912 6.522494 7.649568 8.307350 7.599366 8.707916 7.295001 5.996755 5.718444 7.443107 2.407451 2.835891 1.411839 2.445093 0.000000 4.668627 5.398298 5.439019 5.580532 5.409213 7.401176 8.355535 8.975301 8.594817 9.563727 7.867531 6.729033 6.709325 7.933591 2.797398 2.467500 2.467517 1.420752 1.420227 0.000000 6.185876 6.861479 6.904349 6.957817 6.863107 8.578859 9.456994 10.211657 9.836147 10.847320 9.185009 8.037454 7.742848 8.900766 4.314925 3.856087 3.856561 2.552607 2.552871 1.517760 0.000000 7.288044 7.373789 8.400454 4.546565 5.657422 2.207414 1.108992 2.205002 2.585930 2.589515 3.418728 3.364863 3.002456 2.169440 7.758797 8.575102 7.658971 9.253516 8.420372 9.196235 10.235816 0.000000 7.017209 7.386692 7.663549 4.637356 5.178033 3.358827 2.271966 1.102158 3.445797 2.249193 2.240549 3.381395 4.780752 2.977344 7.909736 8.540152 8.270597 9.476040 9.235295 9.811272 11.023048 2.677965 0.000000 5.236955 4.650622 6.426572 3.255274 4.304524 2.232064 3.391024 3.236709 1.103520 2.247427 3.337176 2.655358 3.018116 4.758372 6.255797 7.442702 6.144148 8.411820 7.301545 8.368193 9.671514 3.676969 4.246508 0.000000 6.697968 6.220777 7.962268 4.317894 5.552279 2.201087 2.840623 3.199717 1.105805 2.228206 3.984602 3.428466 2.755188 4.275279 7.429147 8.558824 7.149142 9.361369 8.107729 9.175222 10.332751 2.574120 4.068801 1.783711 0.000000 7.505616 7.319456 8.415718 5.126931 6.014538 3.230385 2.852995 2.204940 2.224526 1.104811 3.489187 3.914228 4.477327 4.288117 8.526302 9.477312 8.596392 10.433752 9.649181 10.528758 11.767871 2.590752 2.510959 2.989374 2.375134 0.000000 6.253846 6.068584 6.988993 4.284838 4.892777 3.264882 3.393469 2.222876 2.241496 1.104586 2.702770 3.263810 4.668660 4.760520 7.546955 8.498635 7.808815 9.609057 9.011184 9.857471 11.216750 3.682477 2.740096 2.428304 2.992370 1.781588 0.000000 4.650793 5.061667 5.111315 2.959231 3.004690 3.276457 3.415680 2.233160 3.352730 2.720828 1.109394 2.215566 4.668099 4.157477 5.928711 6.617109 6.535617 7.788701 7.719460 8.297282 9.690981 4.294783 2.737991 3.444590 4.425138 3.713199 2.431552 0.000000 4.944769 5.733125 5.442818 2.946845 3.014538 3.209130 2.880492 2.228827 3.986464 3.507915 1.107822 2.184365 4.425254 2.935229 5.734504 6.173360 6.349427 7.157529 7.306780 7.687122 8.953425 3.921944 2.538326 4.401150 4.946287 4.370900 3.717382 1.782944 0.000000 4.846332 4.472938 6.394641 2.805959 4.157523 2.176376 3.602218 4.469249 2.902626 4.342826 4.304630 2.857649 1.104219 4.251189 4.940430 6.102855 4.336036 6.667961 5.120879 6.257836 7.342553 3.979278 5.533266 2.890115 3.082250 5.028357 4.945364 4.928156 4.942387 0.000000 6.456209 6.202176 7.926876 4.029103 5.416238 2.180626 2.959630 4.218141 2.861775 4.135770 4.637385 3.535282 1.105794 3.604557 6.515622 7.542234 5.936151 8.004091 6.530972 7.560892 8.485840 2.872875 5.128893 3.401761 2.556139 4.477178 5.034349 5.452651 5.239517 1.792734 0.000000 5.381761 5.517282 6.800947 3.032271 4.288617 2.184248 2.954615 4.205226 3.571973 4.645287 4.115335 2.870709 1.104586 2.972494 5.152643 6.005484 4.688003 6.393053 5.189408 6.038992 6.977380 3.419299 5.107849 4.003064 3.788534 5.267689 5.444955 5.030824 4.413246 1.777790 1.794426 0.000000 7.493418 8.101987 8.337015 4.936477 5.646506 3.587462 2.189282 2.936616 4.600078 4.273441 3.567377 3.930540 4.298451 1.105845 7.713501 8.134851 7.875607 8.693434 8.452280 8.854455 9.782267 2.539453 2.848366 5.552448 4.953309 4.502895 5.135520 4.592655 3.286546 5.323344 4.534075 4.050032 0.000000 5.842088 6.582586 6.713981 3.428199 4.053065 2.881029 2.207821 2.936207 4.251656 4.278248 2.761004 2.726768 3.475210 1.105116 5.951283 6.347479 6.180656 6.932168 6.779655 7.145564 8.153073 3.107907 3.316172 4.958535 4.853560 4.899564 4.994429 3.836735 2.347332 4.315893 4.105477 3.024479 1.787979 0.000000 6.989079 7.461886 8.095258 4.401813 5.374916 2.981044 2.188732 3.586468 4.300996 4.604315 4.004298 3.646640 3.046040 1.105440 6.903670 7.431132 6.785744 7.818035 7.212817 7.725773 8.555547 2.490439 3.993641 5.177092 4.496834 4.941702 5.567201 5.109891 3.928577 4.095565 3.215111 2.559597 1.783822 1.780359 0.000000 2.414336 3.314810 2.762145 2.095469 1.047306 4.112463 4.806115 4.229628 4.631034 4.711239 2.710687 2.603178 4.952094 5.151921 3.788757 4.397498 4.683448 5.689047 5.909677 6.354517 7.820988 5.840319 4.903032 4.350352 5.705238 5.804180 4.477149 2.407026 2.810078 4.838345 5.994008 5.045548 5.843510 4.421403 5.862152 0.000000 2.930045 4.402284 2.684657 4.652767 3.646502 7.041712 7.819690 7.840254 8.054047 8.545453 6.386537 5.781728 7.079301 7.516046 2.173956 1.094644 3.456225 2.196943 3.930194 3.468796 4.747707 8.872468 8.503670 7.758956 8.954913 9.621499 8.529652 6.463909 6.035095 6.755788 8.157637 6.621047 8.273727 6.512182 7.795907 4.178331 0.000000 2.923336 2.652123 4.421715 3.472291 3.795490 5.139833 6.518871 6.994666 5.898049 7.084792 6.034991 4.642725 4.486429 6.743445 2.171685 3.454873 1.094115 3.929913 2.198274 3.469147 4.749212 7.249930 8.018310 5.403742 6.425299 8.035556 7.277290 6.312822 6.343446 3.639512 5.340352 4.368007 7.817006 6.220023 6.679857 4.688560 4.341692 0.000000 4.990420 6.183062 5.127882 6.242400 5.626157 8.320963 9.051985 9.441162 9.555729 10.241830 8.155856 7.349759 7.958873 8.464231 3.404010 2.169582 3.932220 1.096053 3.439139 2.180530 2.755747 10.019566 10.119577 9.372373 10.299688 11.256806 10.430025 8.481243 7.731971 7.661771 8.918416 7.245895 9.228176 7.496801 8.443310 6.381056 2.527201 5.025929 0.000000 4.988323 5.089107 6.219133 5.418741 5.724172 6.784461 7.952139 8.749695 7.822533 9.057064 7.882512 6.490213 5.770908 7.782816 3.403798 3.931951 2.169972 3.439024 1.096062 2.179734 2.755915 8.612194 9.713467 7.537346 8.193010 9.933185 9.432309 8.366392 7.974030 5.124829 6.437786 5.262200 8.817715 7.241542 7.420816 6.727096 5.026237 2.529790 4.345825 0.000000 6.681162 7.206191 7.590266 7.108695 7.226133 8.453478 9.327299 10.225506 9.722333 10.820189 9.336132 8.106733 7.459178 8.767084 4.837296 4.617609 4.108474 3.430267 2.715120 2.180160 1.103640 10.013768 11.059530 9.610356 10.110008 11.679525 11.277144 9.927460 9.161253 7.078832 8.087597 6.670455 9.664578 8.126583 8.296910 8.233031 5.582282 4.834505 3.755085 2.506735 0.000000 6.682196 7.552010 7.248876 7.374941 7.189522 8.991064 9.719232 10.465221 10.332215 11.237974 9.423318 8.394893 8.236431 9.009041 4.837601 4.111004 4.615790 2.719613 3.427013 2.180576 1.103752 10.526513 11.197261 10.247304 10.865647 12.154297 11.625934 9.960328 9.065442 7.958564 8.994301 7.384745 9.806077 8.207430 8.674730 8.114595 4.837252 5.579812 2.516246 3.748850 1.787957 0.000000 6.636835 7.207694 7.255666 7.721711 7.558762 9.441281 10.402146 11.106193 10.621889 11.668444 10.033253 8.866240 8.598303 9.919421 4.806155 4.339937 4.345999 3.072211 3.081054 2.172268 1.107249 11.184512 11.944902 10.370377 11.120424 12.610131 11.980878 10.466495 9.840183 8.101870 9.339938 7.901231 10.822057 9.167228 9.594980 8.481968 5.184465 5.194952 3.176423 3.192674 1.780601 1.780458 0.000000 0.4668264 0.1485419 0.1303822 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= 252 252 252 252 252 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 75972 LenC2= 13063 LenP2D= 40328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.52D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1278.67708894344 -1278.55809665069 0.118992292753 -1279.13040899612 -0.572312345426 -1279.14737617024 -0.016967174120 -1279.37170218893 -0.224326018695 -1279.39446859012 -0.022766401184 -1279.39950121005 -0.005032619938 -1279.39995232107 -0.000451111015 -1279.40001386272 -0.000061541653 -1279.40001807974 -0.000004217017 -1279.40061724510 -0.000599165366 -1279.40062357642 -0.000006331320 -1279.40062181658 0.000001759846 -1279.40062390616 -0.000002089582 -1279.40062394392 -0.000000037763 -1279.40062394624 -0.000000002317 -1279.40062394667 -0.000000000431 -1279.40062394670 -0.000000000030 -1279.40062394671 -0.000000000005 -1279.40062395 19 1.275836511317e+03 -6.799409430058e+03 2.343299248233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. 5.92481619e-01 2.20896177e+00 -5.15313809e-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 42 43 16 8 8 7 7 6 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 1 1 1 1 0.033451916 0.091809155 -0.049158420 0.033828154 -0.062470593 0.177760101 -0.067024430 -0.110103716 -0.124349254 -0.005617791 0.009778768 0.006741131 0.036320301 0.018300428 -0.010020720 0.000166072 0.000239876 -0.001167198 0.001867637 -0.010197572 0.002776422 -0.000321926 0.001443231 0.005670194 -0.002377146 -0.001907559 0.003235180 0.006032353 -0.003920291 -0.003507718 -0.000060215 -0.001547751 -0.005415529 0.014534358 0.010975657 0.004080893 -0.007919775 0.001233612 0.001843102 -0.003847940 0.003471906 -0.002972737 -0.031596004 0.054285334 0.002124670 -0.000987773 -0.015245863 -0.014419620 0.013557805 -0.002487905 0.014440395 -0.000154913 0.000781961 0.001346851 0.000291314 -0.001035355 0.000004736 -0.003232283 0.005937784 -0.001604620 -0.007680119 0.010880427 0.000566640 -0.000012818 -0.003130298 0.001523625 0.003205087 -0.000434292 -0.003917203 -0.002327948 -0.001267310 0.001254892 0.001187102 0.004629644 0.001773486 0.002620306 0.002464659 -0.000349366 0.000568396 -0.003918908 -0.001125273 0.001564135 -0.004845862 -0.000389155 -0.001587231 0.000506589 -0.003710023 -0.002315613 -0.002213028 0.003255354 0.005170598 0.003876792 0.003186477 -0.003323627 0.001816656 -0.003046593 0.004620952 0.001930417 -0.004569195 -0.004401282 -0.003036797 -0.001918851 -0.001801835 0.005493399 0.001633041 -0.008378025 -0.005945227 -0.002509285 0.001779185 -0.000469721 0.001284437 -0.000826046 -0.001337036 -0.001507101 -0.003469925 0.000808702 -0.003128567 0.000970267 0.003565998 0.003105651 0.002388484 0.001854485 0.002329856 -0.001470347 -0.000557281 -0.003444966 -0.003389410 -0.000013118 0.002294261 0.177760101 0.026254766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1279.47390594577 -1279.47436052363 -0.000454577859 -1279.47417123225 0.000189291382 -1279.47436357194 -0.000192339689 -1279.47437878680 -0.000015214864 -1279.47445060491 -0.000071818110 -1279.47445069333 -0.000000088420 -1279.47444618704 0.000004506288 -1279.47445403061 -0.000007843573 -1279.47445451682 -0.000000486200 -1279.47445456809 -0.000000051275 -1279.47445456890 -0.000000000809 -1279.47445456903 -0.000000000131 -1279.47445456908 -0.000000000047 -1279.47445457 14 1.273987053900e+03 -6.667311479166e+03 2.278814813009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.288906 -18.762607 -18.761259 -14.056543 -14.034759 -9.955666 -9.946498 -9.938179 -9.932034 -9.931157 -9.924391 -9.923877 -9.918938 -9.912559 -9.911338 -9.907422 -9.906064 -9.898044 -9.897498 -9.887305 -9.880811 -7.880555 -5.900473 -5.898595 -5.897643 -0.970586 -0.919585 -0.875363 -0.811562 -0.804937 -0.742662 -0.727425 -0.698133 -0.691210 -0.677066 -0.661765 -0.647102 -0.605460 -0.596685 -0.583605 -0.571837 -0.543911 -0.533264 -0.503046 -0.498137 -0.479751 -0.446263 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191.652423 121.097966 29.118848 29.118941 22.047743 22.045815 15.953151 15.954438 15.956797 15.954561 15.954567 15.955005 15.954992 15.957942 15.956310 15.958428 15.958128 15.955983 15.958086 15.957418 15.956617 15.956080 18.406404 17.468539 17.474765 17.476275 2.511018 2.113466 2.855779 1.368587 1.528398 1.978029 1.662287 1.624249 1.402973 1.357176 1.874460 1.558367 2.072011 1.577616 1.361697 1.464097 1.581937 1.549165 1.424244 1.294654 1.500980 1.654784 1.423904 1.367194 0.999548 1.622953 1.095290 1.517353 1.182184 1.393759 2.296589 0.931378 1.124131 1.055141 1.149142 1.211596 1.140533 1.187749 1.084696 1.280452 1.426016 1.334989 1.361367 1.317470 1.236201 1.343730 1.337194 1.381228 1.455726 1.903021 1.321122 1.832703 1.554845 2.150321 2.229816 2.020775 1.853639 2.944755 2.133507 1.397486 1.990700 2.546201 2.752854 2.927736 1.387869 1.139099 1.181910 1.691040 1.094985 1.128857 1.253105 1.159483 1.321682 1.512581 1.149888 1.165313 1.213606 1.060797 1.258719 1.249855 1.249459 1.238587 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2.696788 2.646912 2.765255 2.975991 2.766508 2.786441 2.827826 2.779439 2.564687 3.411970 3.036877 2.821055 2.901525 3.363771 4.024545 3.653706 2.964927 4.006179 4.495355 13.885316 13.814658 13.879556 29.744482 57.408051 57.419260 57.411701 57.407941 57.413558 57.402636 57.414020 57.410709 57.396953 57.384389 57.391991 57.376920 57.378803 57.396218 57.389910 57.383550 80.077363 80.060340 105.855156 105.853126 495.412495 1.273987053900D+03 PT6648.800S 2018-04-25T10:43:46.000+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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N N C 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 H H H H 1.134260 -0.513629 -0.583211 0.081798 -0.662202 0.304251 -0.119041 -0.181803 -0.529884 -0.470550 -0.585282 0.027734 -0.825588 -0.772417 -0.100193 -0.258509 -0.150503 -0.377315 -0.400251 0.483747 -0.816712 0.227606 0.246133 0.236341 0.241883 0.233646 0.210268 0.223803 0.250732 0.222806 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74108 1.22730 0.97860 1.00415 1.15073 0.58821 1.79746 1.79700 1.79575 0.20994 0.20899 0.20823 0.69573 0.70060 0.69545 0.51865 0.44439 0.28336 1.13288 0.85888 0.98177 1.01593 1.19474 1.21707 0.84323 0.48519 0.49173 0.29788 1.13287 0.85889 0.98036 1.01566 1.17840 1.03764 1.04338 0.48210 0.39932 0.41420 1.15982 0.83016 0.89098 0.76901 0.98049 0.91693 0.99062 0.09065 0.14912 0.20493 1.15983 0.83042 0.86611 0.90924 0.94614 0.96429 0.97805 0.25780 0.22413 0.36202 1.17438 0.81388 0.72290 0.53088 0.86104 0.85344 0.85850 -0.05980 -0.01773 -0.01905 1.17438 0.81406 0.72013 0.58730 0.87619 0.86230 0.85805 0.13232 0.01817 0.06960 1.17438 0.81407 0.72378 0.59004 0.86590 0.84367 0.88795 0.10667 0.02590 0.14377 1.17434 0.81414 0.72225 0.64510 0.86603 0.89374 0.88085 0.15451 0.20900 0.15509 1.17432 0.81421 0.72291 0.62953 0.89905 0.90878 0.83916 0.19247 0.19663 0.08440 1.17426 0.81417 0.72120 0.64972 0.86705 0.91003 0.89959 0.12640 0.21799 0.18727 1.17447 0.81393 0.76284 0.39895 0.85256 0.83148 0.84499 -0.01119 0.14781 0.15232 1.17420 0.81429 0.72257 0.73049 0.91565 0.89783 0.91029 0.20576 0.20262 0.22731 1.17422 0.81431 0.72170 0.71578 0.91495 0.90438 0.89574 0.22003 0.20608 0.19377 1.17444 0.81391 0.75145 0.57721 0.82801 0.81553 0.93420 0.09558 0.04252 0.00354 1.17439 0.81404 0.75644 0.53986 0.82905 0.88173 0.90132 0.07800 0.12980 0.13758 1.17440 0.81403 0.75773 0.53626 0.85467 0.85044 0.90506 0.16612 0.02599 0.14086 1.17440 0.81407 0.75323 0.54994 0.85138 0.85713 0.90136 0.20038 0.10132 0.15845 1.17440 0.81406 0.75310 0.55119 0.84001 0.87148 0.89871 0.11995 0.18894 0.15642 1.17446 0.81405 0.76301 0.38646 0.82859 0.84904 0.88132 0.02532 -0.02961 -0.14426 1.17419 0.81433 0.72358 0.73264 0.90498 0.89284 0.93660 0.19441 0.17970 0.24649 0.51713 0.25808 0.51847 0.23975 0.51466 0.24869 0.51504 0.24649 0.51599 0.25406 0.51560 0.27432 0.50925 0.27111 0.50802 0.23111 0.50805 0.25704 0.51062 0.28345 0.51010 0.26579 0.51024 0.27338 0.51168 0.25693 0.51032 0.26625 0.48790 0.21186 0.50725 0.21036 0.50661 0.20949 0.51447 0.24311 0.51447 0.24311 0.50952 0.26102 0.50939 0.26117 0.50556 0.25105 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 S O O N N C 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 H H H H 0.954371 -0.519306 -0.542824 0.017299 -0.498033 0.281577 -0.112508 -0.176128 -0.515046 -0.461454 -0.567692 0.031848 -0.801027 -0.760951 -0.036389 -0.242214 -0.225563 -0.361657 -0.368245 0.451622 -0.799752 0.224793 0.241784 0.236649 0.238466 0.229954 0.210086 0.219634 0.260870 0.234909 0.205933 0.224111 0.216383 0.231388 0.223437 0.300235 0.282388 0.283907 0.242421 0.242421 0.229467 0.229446 0.243388 0.00000 6.57414819e-01 2.14379122e+00 -5.66832376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6710 5.4490 -1.4407 5.8787 -106.6427 -143.4568 -133.2917 -17.7956 -0.3525 5.7398 21.1543 -15.6597 -5.4946 -17.7956 -0.3525 5.7398 -29.6053 61.8111 2.9721 27.7578 66.1941 -12.5381 2.7523 18.8370 4.8690 0.2617 -7929.7042 -2312.4227 -980.9291 -181.1698 183.2804 -115.7718 -21.4165 110.8956 0.1827 -1731.8221 -1514.5964 -555.4754 4.8320 0.6857 -12.7263 0 -1279.4744546 9.301E-9 1.591E-4 15.7277277,-11.6426193,-4.0851083,-13.2305866,-0.2620842,4.2673711 C01 [X(C16H22N2O2S1)] 0.6574148 2.1437912 -0.5668324 @ 0.000340062 -0.000363249 -0.000243390 0.000003479 -0.000005341 0.000126780 0.000002257 0.000077919 0.000072563 0.000226863 -0.000431486 -0.000727950 -0.000031436 0.000755541 0.000566876 -0.000072908 0.000020663 0.000040032 -0.000004258 0.000026301 0.000062467 0.000079056 -0.000029875 -0.000032259 -0.000034981 -0.000047828 -0.000081299 -0.000019406 0.000108231 0.000031995 -0.000055417 0.000071367 -0.000041554 -0.000422829 -0.000124974 0.000313108 0.000108584 -0.000075231 -0.000074254 0.000036651 -0.000015922 0.000040634 -0.000420524 0.000562952 -0.000063256 0.000194023 -0.000219320 0.000008024 0.000225242 -0.000263560 -0.000030822 -0.000140340 0.000085169 -0.000036709 -0.000082256 0.000152056 0.000071131 0.000072872 -0.000047482 0.000023325 0.000052500 -0.000085735 0.000006707 -0.000012341 -0.000028133 -0.000022940 -0.000012198 -0.000002819 -0.000002560 -0.000001181 -0.000004058 0.000019740 -0.000006843 0.000033326 0.000000315 0.000014833 -0.000063169 0.000005748 0.000006229 -0.000071245 -0.000017763 -0.000022469 -0.000009890 -0.000011468 0.000040240 -0.000016277 -0.000038673 -0.000015456 0.000014921 0.000040402 0.000013005 0.000015759 -0.000006995 -0.000042431 0.000009828 -0.000006763 0.000003457 -0.000000030 -0.000018617 -0.000033853 0.000000996 -0.000014800 -0.000022417 0.000021046 -0.000005929 0.000147320 -0.000227192 0.000015009 -0.000009752 0.000013709 0.000007555 -0.000054090 0.000015044 0.000026397 0.000004606 0.000017892 0.000021957 -0.000005204 -0.000000891 -0.000026242 -0.000009107 0.000055539 0.000005450 -0.000015532 0.000048541 -0.000012693 -0.000024049 0.000026908 0.000010720 284.24839999999983 AuxInfo=1/0/N:21,14,13,18,19,16,17,10,9,11,20,7,8,15,12,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s7;s6;s8s9;s8;s4s6s11;s6;s7;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000281951 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.24839999999983 0 1 AuxInfo=1/0/N:21,14,13,18,19,16,17,10,9,11,20,7,8,15,12,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s7;s6;s8s9;s8;s4s6s11;s6;s7;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10169.inp" -scrdir="/scratch/" chk=000281951-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 000281951 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 32 16 16 14 14 12 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 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 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 (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| 0.000767 0.000164 0.060670 0.026024 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.332034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1835.0351529750 262 604 262 82 82 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 43 43 43 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 0 284.24839999999983 AuxInfo=1/0/N:21,14,13,18,19,16,17,10,9,11,20,7,8,15,12,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s7;s6;s8s9;s8;s4s6s11;s6;s7;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627397 0.000000 1.628635 2.844532 0.000000 2.754272 3.172608 3.999317 0.000000 1.940388 2.958311 2.780195 1.396587 0.000000 5.193877 5.189399 6.439750 2.497839 3.770294 0.000000 6.321570 6.557641 7.374367 3.588113 4.616403 1.576436 0.000000 6.163717 6.423545 6.967393 3.680523 4.391253 2.308721 1.565824 0.000000 5.789297 5.440171 6.968241 3.407733 4.551907 1.576704 2.417383 2.451587 0.000000 6.411975 6.282674 7.312991 4.081074 4.923886 2.483209 2.418942 1.558676 1.572575 0.000000 4.782100 5.264460 5.461295 2.567132 2.947952 2.477971 2.434840 1.557850 2.970437 2.520436 0.000000 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1.103639 10.013768 11.059530 9.610355 10.110008 11.679524 11.277143 9.927459 9.161253 7.078832 8.087597 6.670455 9.664577 8.126583 8.296910 8.233031 5.582281 4.834504 3.755084 2.506734 0.000000 6.682196 7.552010 7.248876 7.374942 7.189523 8.991064 9.719232 10.465222 10.332216 11.237974 9.423319 8.394893 8.236432 9.009042 4.837602 4.111004 4.615791 2.719613 3.427014 2.180577 1.103753 10.526514 11.197262 10.247304 10.865647 12.154297 11.625934 9.960328 9.065443 7.958565 8.994301 7.384746 9.806078 8.207431 8.674731 8.114595 4.837252 5.579812 2.516246 3.748850 1.787957 0.000000 6.636835 7.207694 7.255666 7.721711 7.558762 9.441281 10.402146 11.106193 10.621889 11.668444 10.033253 8.866240 8.598304 9.919422 4.806155 4.339936 4.345999 3.072212 3.081054 2.172268 1.107249 11.184513 11.944902 10.370378 11.120424 12.610131 11.980878 10.466495 9.840183 8.101870 9.339938 7.901231 10.822057 9.167229 9.594980 8.481968 5.184465 5.194952 3.176422 3.192673 1.780601 1.780459 0.000000 C16H22N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:21,14,13,18,19,16,17,10,9,11,20,7,8,15,12,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,11.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s7;s6;s8s9;s8;s4s6s11;s6;s7;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4668264 0.1485419 0.1303822 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= 75972 LenC2= 13063 LenP2D= 40328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.52D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1278.72405554411 -1278.20755403503 0.516501509080 -1278.62962097312 -0.422066938080 -1278.14448230258 0.485138670533 -1279.21377180213 -1.069289499550 -1279.29571264269 -0.081940840561 -1279.46891196710 -0.173199324403 -1279.46756974249 0.001342224610 -1279.47397197145 -0.006402228968 -1279.47443822366 -0.000466252205 -1279.47447707412 -0.000038850464 -1279.47448376857 -0.000006694446 -1279.47440821788 0.000075550689 -1279.47441273954 -0.000004521661 -1279.47441001249 0.000002727048 -1279.47441295261 -0.000002940117 -1279.47441312177 -0.000000169157 -1279.47441312727 -0.000000005499 -1279.47441312863 -0.000000001360 -1279.47441312890 -0.000000000270 -1279.47441312890 0.000000000001 -1279.47441313 21 1.273987218013e+03 -6.667311561906e+03 2.278814777789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 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= 750000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.75D+02 1.10D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.86D+02 3.89D+00. 129 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 7.22D-01 1.32D-01. 129 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.92D-04 1.70D-03. 81 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 4.50D-08 2.32D-05. 8 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 3.78D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.78D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 608 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.840 -13.897 209.421 -9.746 -11.592 184.440 441.240 1.335 399.100 -35.089 -40.403 416.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5717.100S 2018-04-25T11:08:07.000+02:00 -88.28891 -18.76261 -18.76126 -14.05655 -14.03476 -9.95566 -9.94650 -9.93818 -9.93203 -9.93116 -9.92439 -9.92387 -9.91894 -9.91256 -9.91133 -9.90742 -9.90606 -9.89804 -9.89750 -9.88730 -9.88081 -7.88056 -5.90048 -5.89860 -5.89764 -0.97059 -0.91959 -0.87537 -0.81156 -0.80493 -0.74266 -0.72743 -0.69814 -0.69121 -0.67706 -0.66176 -0.64710 -0.60546 -0.59668 -0.58360 -0.57184 -0.54391 -0.53326 -0.50305 -0.49814 -0.47974 -0.44626 -0.44227 -0.43893 -0.43037 -0.42290 -0.41318 -0.40224 -0.39666 -0.39440 -0.38828 -0.38784 -0.37960 -0.36719 -0.35676 -0.35460 -0.34589 -0.34278 -0.34021 -0.33573 -0.33158 -0.32062 -0.31956 -0.30671 -0.30412 -0.29189 -0.28535 -0.27795 -0.26628 -0.25488 -0.24775 -0.24694 -0.23912 -0.23769 -0.23439 -0.22445 -0.20160 -0.09604 -0.07250 -0.05719 -0.03709 -0.01779 0.00972 0.02180 0.05727 0.06953 0.07699 0.07927 0.08511 0.09401 0.10218 0.10619 0.11205 0.11789 0.12066 0.12764 0.13221 0.13779 0.14030 0.14403 0.14591 0.14832 0.15134 0.15273 0.15665 0.16596 0.16813 0.16991 0.17761 0.18277 0.18632 0.18992 0.19567 0.20248 0.20902 0.21610 0.22088 0.23045 0.23437 0.23844 0.24435 0.24941 0.25626 0.26752 0.27279 0.27615 0.28523 0.28950 0.30135 0.30544 0.31279 0.31865 0.32624 0.33404 0.34061 0.34549 0.35069 0.35602 0.36046 0.36853 0.37209 0.37944 0.38012 0.39060 0.39553 0.39816 0.40324 0.41062 0.41540 0.41884 0.42490 0.43074 0.44235 0.45180 0.45722 0.46356 0.47121 0.47879 0.48904 0.50040 0.50675 0.50961 0.51350 0.52014 0.52615 0.54151 0.56255 0.57679 0.58224 0.60167 0.60728 0.61465 0.62095 0.62294 0.64605 0.65317 0.66742 0.67065 0.70734 0.72481 0.73083 0.74678 0.75069 0.76084 0.79523 0.80558 0.81220 0.83051 0.85498 0.85883 0.88060 0.88859 0.90857 0.91919 0.92833 0.94792 0.96062 0.98132 0.99457 1.00379 1.01306 1.01661 1.02741 1.03820 1.04783 1.05286 1.07405 1.07777 1.08533 1.09228 1.10994 1.13502 1.14762 1.15917 1.17060 1.17229 1.19953 1.20716 1.21940 1.23648 1.24577 1.25814 1.30914 1.31201 1.34643 1.37079 1.39248 1.43777 1.45076 1.47372 1.53923 1.57208 5.08187 5.08736 5.14498 7.41131 22.27605 22.44105 22.51386 22.55636 22.57111 22.59758 22.60478 22.61154 22.63425 22.63913 22.66224 22.67469 22.68145 22.68619 22.70985 22.76375 31.42046 31.53969 41.43604 41.45043 191.65242 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 S O O N N C 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 H H H H 0.954266 -0.519274 -0.542807 0.017320 -0.497999 0.281518 -0.112414 -0.176229 -0.515150 -0.461348 -0.567613 0.031806 -0.800909 -0.760882 -0.036240 -0.242398 -0.225564 -0.361713 -0.368158 0.451661 -0.799759 0.224774 0.241789 0.236660 0.238459 0.229931 0.210056 0.219622 0.260858 0.234896 0.205918 0.224102 0.216368 0.231365 0.223410 0.300240 0.282394 0.283921 0.242419 0.242421 0.229466 0.229437 0.243381 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 S O O N N C C C C C C C C C C C C C C C C 0.954266 -0.519274 -0.542807 0.017320 -0.197759 0.281518 0.112359 0.065559 -0.040031 -0.021361 -0.087133 0.031806 -0.135992 -0.089738 -0.036240 0.039996 0.058357 -0.119294 -0.125737 0.451661 -0.097477 0.00000 -6.42029391e-01 -2.12578181e+00 -6.45866340e-01 2.83840443e+02 -1.38970021e+01 2.09421222e+02 -9.74634357e+00 -1.15922357e+01 1.84439984e+02 -15.9202 -10.1464 -1.1102 -0.0015 0.0006 0.0015 5.6946 16.1481 26.0889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.9831 14.6311 24.9512 27.8205 51.1783 70.9331 99.6998 113.3442 130.0744 170.2793 182.9112 195.8255 203.4676 214.1583 227.0805 229.8082 234.7551 265.6962 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