Gaussian 09 GINC-KIMIK2075 CBGUSER 000223274 EM64L-G09RevD.01 3-Dec-2017 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 300.1848999999998 0 1 AuxInfo=1/0/N:20,21,14,15,10,11,22,23,18,19,16,17,12,13,9,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)/CRV:7.2,8.2,11.3,12.3,13.3,14.3,16.1,17.1,20.1,21.1,22.1,23.1/rA:39O1O1O1O1NNN1N1CCCC3C3CCC3C3CCCCC2C2HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s5s9;s2s6s9;s10;s11;s3s5s14;s4s6s15;s5;s6;s18;s19;s7s20;s8s21;s10;s10;s11;s11;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1932.inp" -scrdir="/scratch/" chk=000223274.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 000223274 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 12 13 16 17 12 16 18 13 17 19 22 23 10 11 12 13 14 24 25 15 26 27 16 28 29 17 30 31 20 32 33 21 34 35 22 36 37 23 38 39 1.2138 1.2129 1.2089 1.2085 1.4191 1.4381 1.4975 1.4158 1.4394 1.4969 1.1553 1.1554 1.5399 1.5402 1.5413 1.5493 1.5213 1.1175 1.1098 1.5237 1.1095 1.111 1.507 1.1164 1.1129 1.5064 1.1195 1.1135 1.5404 1.1165 1.1167 1.5406 1.1169 1.1159 1.4514 1.1184 1.1174 1.451 1.1179 1.1186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 16 13 13 17 10 10 10 11 11 12 9 9 9 14 14 24 9 9 9 15 15 26 1 1 5 2 2 6 10 10 10 16 16 28 11 11 11 17 17 30 3 3 5 4 4 6 5 5 5 20 20 32 6 6 6 21 21 34 18 18 18 22 22 36 19 19 19 23 23 38 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 18 18 17 19 19 11 12 13 12 13 13 14 24 25 24 25 25 15 26 27 26 27 27 5 9 9 6 9 9 16 28 29 28 29 29 17 30 31 30 31 31 5 14 14 6 15 15 20 32 33 32 33 33 21 34 35 34 35 35 22 36 37 36 37 37 23 38 39 38 39 39 125.3609 117.3154 117.2498 125.1515 117.217 117.4843 111.5589 111.535 106.9346 108.2857 111.2571 107.2033 112.1126 109.2427 110.2033 110.113 110.2337 104.6715 111.3671 110.3066 109.5163 109.9436 110.0564 105.4863 119.8993 122.1539 117.9009 120.4678 121.408 118.1113 113.0671 110.1704 111.5892 108.4781 108.7827 104.3473 112.9901 111.137 110.8508 107.771 108.9745 104.7393 119.0143 124.3159 116.6476 119.0808 124.4857 116.433 110.4155 108.611 108.9727 110.3342 110.4925 107.9504 110.2675 108.6333 108.9316 110.504 110.4395 108.0037 110.6745 110.1277 110.4307 109.7888 109.8154 105.895 110.7596 110.3196 110.1853 109.9449 109.9078 105.6009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 7 8 7 8 22 23 22 23 20 21 20 21 33 35 33 35 -1 -1 -2 -2 180.2714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2448 179.8691 179.8055 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 16 16 18 18 12 12 18 18 12 12 12 16 16 16 17 17 19 19 13 13 19 19 13 13 13 17 17 17 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 11 11 13 13 10 10 11 11 12 12 9 9 9 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 28 28 29 29 11 11 30 30 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 16 16 16 16 18 18 18 18 18 18 13 13 13 13 17 17 17 17 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 1 9 1 9 3 14 3 14 20 32 33 20 32 33 2 9 2 9 4 15 4 15 21 34 35 21 34 35 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 1 5 1 5 1 5 2 6 2 6 2 6 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 3 5 3 5 3 5 4 6 4 6 4 6 22 36 37 22 36 37 22 36 37 23 38 39 23 38 39 23 38 39 179.966 2.3772 -3.2587 179.1525 177.1017 -4.537 0.3246 178.6859 -91.8106 147.0859 29.7211 85.2315 -35.872 -153.2369 -176.7223 4.5677 -1.2592 -179.9692 178.6236 -1.1341 3.1715 -176.5862 -85.3467 153.4178 35.9997 90.4725 -30.7629 -148.181 -70.4339 167.2241 52.7483 50.8035 -71.5385 173.9857 167.7093 45.3673 -69.1085 -170.5891 67.0457 -48.626 66.3023 -56.063 -171.7347 -51.2645 -173.6297 70.6986 157.0501 -25.4189 -79.8268 97.7042 40.3074 -142.1616 -34.6162 144.0811 -156.6626 22.0347 85.1163 -96.1863 -53.9742 -175.5367 69.0422 67.8715 -53.691 -169.1121 -177.1393 61.2982 -54.1228 55.8736 -65.4244 178.5265 178.4479 57.1499 -58.8992 -65.7762 172.9258 56.8767 -151.4552 30.2799 -28.9443 152.7908 83.9861 -94.2788 150.9355 -29.3214 -85.8811 93.862 27.2428 -153.0141 178.678 -59.7416 56.8605 -61.2494 60.331 176.9331 58.0508 179.6311 -63.7667 179.8199 -58.217 57.9943 -60.0658 61.8974 178.1087 59.375 -178.6618 -62.4505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12606 LenP2D= 40266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.32D-03 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 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00230 0.00233 0.00411 0.00423 0.00494 0.00555 0.00724 0.00837 0.00865 0.00911 0.01026 0.01168 0.01220 0.01277 0.01411 0.02667 0.02942 0.03272 0.03573 0.03854 0.03889 0.04311 0.04349 0.04447 0.04703 0.04841 0.04995 0.05134 0.05318 0.05338 0.05475 0.05537 0.05708 0.05753 0.05919 0.05952 0.07877 0.08088 0.08124 0.08206 0.08782 0.08959 0.09034 0.09577 0.09665 0.10209 0.11571 0.11746 0.12390 0.12493 0.13243 0.15838 0.15973 0.16000 0.16160 0.16990 0.18977 0.20589 0.21379 0.22054 0.22099 0.22456 0.23247 0.24371 0.24636 0.24906 0.24995 0.25054 0.25325 0.27115 0.27369 0.27631 0.28087 0.28189 0.28477 0.28812 0.29328 0.29563 0.31170 0.31238 0.31685 0.31722 0.31749 0.31798 0.31823 0.31839 0.31891 0.31911 0.31925 0.31968 0.32198 0.32309 0.32519 0.32611 0.32624 0.32664 0.32727 0.33158 0.36949 0.37996 0.38090 0.38451 0.41581 0.41779 0.81705 0.98034 0.99622 1.00400 1.21986 1.30885 RFO step: Lambda=-1.22059626D-06. 1 2 3 0.00186694 0.00000341 0.00000000 0.00000250 0.00000051 0.00000051 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 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 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 2.38794 2.38210 2.37512 2.37608 2.67616 2.70958 2.81360 2.66960 2.70310 2.81209 2.25433 2.25464 2.92913 2.94713 2.92256 2.93277 2.90515 2.08604 2.08807 2.90435 2.08748 2.09229 2.87154 2.08360 2.09405 2.86850 2.09116 2.08446 2.93854 2.07945 2.07963 2.93924 2.07934 2.07939 2.78068 2.08904 2.08889 2.77976 2.08833 2.08821 2.19003 2.04498 2.04781 2.18925 2.04321 2.04450 1.95283 1.93398 1.89172 1.90088 1.93259 1.84923 1.94368 1.89717 1.90773 1.93032 1.91867 1.86438 1.95359 1.92872 1.88079 1.91263 1.91815 1.86777 2.09915 2.12006 2.06367 2.10280 2.11003 2.07032 1.97579 1.94179 1.94244 1.86600 1.87787 1.85374 1.97548 1.93880 1.94544 1.86667 1.86843 1.86315 2.09164 2.15299 2.03842 2.09354 2.14648 2.04308 1.93138 1.87885 1.88673 1.92073 1.91828 1.92731 1.92544 1.88114 1.88675 1.92098 1.92103 1.92787 1.94238 1.91536 1.91469 1.90078 1.90078 1.88895 1.94284 1.91244 1.91348 1.90402 1.90409 1.88605 3.13096 3.12686 3.14777 3.14743 -3.10258 0.06506 0.00857 -3.10698 3.10073 -0.05761 -0.01038 3.11447 -1.51912 2.66450 0.58239 1.59456 -0.50500 -2.58711 -3.02260 0.12702 -0.00455 -3.13812 3.01938 -0.10898 0.00141 -3.12695 -1.49338 2.69200 0.60794 1.53514 -0.56266 -2.64672 -1.20822 2.94409 0.91515 0.91689 -1.21398 3.04027 2.93903 0.80816 -1.22078 -2.99301 1.15318 -0.88200 1.14614 -0.99085 -3.02603 -0.88059 -3.01759 1.23042 2.67243 -0.49553 -1.45545 1.65977 0.62409 -2.54388 -0.60929 2.52424 -2.75750 0.37603 1.46716 -1.68249 -0.93253 -3.03435 1.18519 1.17906 -0.92276 -2.98641 -3.04954 1.13182 -0.93182 0.92013 -1.18017 3.02755 3.06627 0.96597 -1.10950 -1.16910 3.01379 0.93832 -2.66431 0.49467 -0.51993 2.63906 1.46518 -1.65902 2.73088 -0.42438 -1.41142 1.71651 0.58036 -2.57490 3.13153 -1.04645 1.02676 -1.07729 1.02791 3.10113 1.04894 -3.12903 -1.05582 3.12699 -1.04858 1.01860 -1.08254 1.02508 3.09226 1.04637 -3.12920 -1.06202 -0.00007 -0.00004 -0.00006 -0.00013 -0.00003 0.00003 0.00000 -0.00007 -0.00001 -0.00001 -0.00015 -0.00014 -0.00007 -0.00001 0.00005 0.00012 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00002 0.00003 0.00005 0.00003 0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00004 -0.00002 -0.00004 -0.00004 0.00007 0.00006 -0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00008 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00004 -0.00006 0.00003 0.00002 -0.00003 0.00000 0.00003 -0.00006 0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00020 0.00013 0.00000 0.00003 -0.00011 0.00003 -0.00010 0.00004 -0.00001 -0.00001 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0.00100 0.00103 -0.00061 -0.00110 -0.00074 -0.00028 -0.00077 -0.00041 -0.00073 -0.00122 -0.00086 -0.00023 -0.00065 -0.00053 -0.00095 -0.00057 -0.00098 0.00114 0.00195 0.00162 0.00243 0.00101 0.00182 -0.00028 -0.00033 -0.00049 -0.00002 -0.00007 -0.00023 0.00004 -0.00001 -0.00018 -0.00166 -0.00176 -0.00165 -0.00131 -0.00141 -0.00131 -0.00134 -0.00144 -0.00133 -0.00140 -0.00104 -0.00135 -0.00099 -0.00149 -0.00113 0.00275 0.00244 0.00314 0.00282 0.00286 0.00254 0.00016 0.00010 0.00025 0.00026 0.00019 0.00035 0.00011 0.00004 0.00020 -0.00038 -0.00031 -0.00024 -0.00025 -0.00018 -0.00010 -0.00042 -0.00035 -0.00028 -0.00008 -0.00005 -0.00005 -0.00011 0.00008 0.00017 -0.00003 -0.00008 0.00015 -0.00006 -0.00003 -0.00003 -0.00026 -0.00002 0.00017 0.00025 -0.00007 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00008 0.00003 0.00005 -0.00003 0.00001 0.00002 0.00002 0.00009 0.00007 0.00006 0.00008 0.00008 0.00006 0.00005 0.00007 0.00007 0.00008 0.00006 -0.00007 0.00014 -0.00007 0.00011 0.00000 -0.00005 -0.00026 -0.00037 0.00032 0.00038 -0.00025 0.00021 -0.00008 0.00002 -0.00005 0.00014 -0.00012 0.00010 0.00030 -0.00004 -0.00026 0.00010 -0.00010 -0.00002 -0.00005 0.00011 -0.00015 -0.00020 0.00016 0.00006 -0.00017 0.00005 0.00004 0.00011 -0.00010 0.00009 0.00014 -0.00005 -0.00013 -0.00027 0.00017 0.00014 -0.00008 0.00007 0.00000 -0.00022 0.00015 0.00009 -0.00008 0.00018 -0.00014 -0.00003 0.00002 0.00006 -0.00015 -0.00001 0.00011 -0.00001 0.00003 0.00003 0.00006 0.00000 0.00012 -0.00015 -0.00012 0.00008 0.00000 0.00012 0.00004 0.00000 -0.00014 -0.00001 -0.00386 0.00322 0.00049 0.00098 -0.00318 0.00085 -0.00288 0.00115 0.00024 -0.00015 -0.00006 -0.00045 -0.00194 -0.00197 -0.00206 -0.00167 -0.00169 -0.00178 0.00087 -0.00224 0.00145 -0.00166 0.00319 0.00115 0.00261 0.00056 0.00112 0.00122 0.00113 0.00166 0.00176 0.00167 0.00114 0.00101 0.00091 0.00118 0.00104 0.00094 0.00141 0.00127 0.00117 -0.00029 -0.00060 -0.00041 0.00009 -0.00022 -0.00002 -0.00024 -0.00055 -0.00035 0.00282 -0.00125 0.00250 -0.00157 0.00252 -0.00156 -0.00182 0.00130 -0.00155 0.00158 -0.00198 0.00114 -0.00056 -0.00062 -0.00079 -0.00050 -0.00055 -0.00072 -0.00037 -0.00042 -0.00059 -0.00069 -0.00040 -0.00046 -0.00046 -0.00017 -0.00023 -0.00049 -0.00020 -0.00026 -0.00049 -0.00008 -0.00046 -0.00005 -0.00035 0.00006 -0.00169 0.00042 -0.00186 0.00025 -0.00174 0.00037 -0.00010 -0.00025 -0.00007 0.00005 -0.00010 0.00008 0.00011 -0.00004 0.00014 -0.00009 -0.00002 0.00006 -0.00020 -0.00013 -0.00005 -0.00015 -0.00007 0.00001 2.38787 2.38205 2.37506 2.37596 2.67624 2.70975 2.81357 2.66952 2.70325 2.81203 2.25430 2.25462 2.92887 2.94711 2.92272 2.93302 2.90508 2.08603 2.08808 2.90434 2.08751 2.09227 2.87146 2.08363 2.09409 2.86847 2.09118 2.08448 2.93857 2.07954 2.07970 2.93929 2.07942 2.07947 2.78075 2.08909 2.08897 2.77983 2.08840 2.08827 2.18996 2.04512 2.04774 2.18936 2.04321 2.04445 1.95257 1.93361 1.89203 1.90125 1.93234 1.84944 1.94360 1.89720 1.90767 1.93046 1.91855 1.86447 1.95388 1.92868 1.88053 1.91273 1.91805 1.86775 2.09910 2.12017 2.06351 2.10261 2.11019 2.07038 1.97562 1.94184 1.94249 1.86611 1.87777 1.85384 1.97562 1.93875 1.94531 1.86640 1.86860 1.86329 2.09157 2.15305 2.03843 2.09332 2.14664 2.04317 1.93130 1.87902 1.88659 1.92070 1.91830 1.92736 1.92528 1.88113 1.88685 1.92097 1.92107 1.92790 1.94244 1.91537 1.91481 1.90063 1.90067 1.88904 1.94283 1.91255 1.91352 1.90402 1.90395 1.88604 3.12710 3.13008 3.14827 3.14841 -3.10576 0.06590 0.00569 -3.10583 3.10097 -0.05776 -0.01043 3.11402 -1.52107 2.66253 0.58033 1.59289 -0.50670 -2.58890 -3.02173 0.12478 -0.00310 -3.13978 3.02257 -0.10784 0.00402 -3.12639 -1.49226 2.69323 0.60908 1.53680 -0.56089 -2.64505 -1.20708 2.94509 0.91606 0.91807 -1.21294 3.04121 2.94044 0.80943 -1.21960 -2.99330 1.15258 -0.88241 1.14624 -0.99107 -3.02605 -0.88083 -3.01814 1.23006 2.67526 -0.49678 -1.45295 1.65820 0.62661 -2.54543 -0.61111 2.52554 -2.75904 0.37761 1.46518 -1.68135 -0.93310 -3.03497 1.18440 1.17856 -0.92331 -2.98713 -3.04991 1.13141 -0.93241 0.91944 -1.18057 3.02709 3.06581 0.96580 -1.10973 -1.16958 3.01359 0.93806 -2.66479 0.49460 -0.52039 2.63901 1.46483 -1.65896 2.72919 -0.42396 -1.41328 1.71676 0.57861 -2.57453 3.13142 -1.04670 1.02669 -1.07725 1.02782 3.10121 1.04905 -3.12907 -1.05568 3.12690 -1.04860 1.01866 -1.08274 1.02494 3.09221 1.04623 -3.12927 -1.06201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000041 0.008147 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.705335e-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 1 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 12 13 16 17 12 16 18 13 17 19 22 23 10 11 12 13 14 24 25 15 26 27 16 28 29 17 30 31 20 32 33 21 34 35 22 36 37 23 38 39 1.2636 1.2606 1.2569 1.2574 1.4162 1.4338 1.4889 1.4127 1.4304 1.4881 1.1929 1.1931 1.55 1.5596 1.5466 1.552 1.5373 1.1039 1.105 1.5369 1.1046 1.1072 1.5196 1.1026 1.1081 1.5179 1.1066 1.103 1.555 1.1004 1.1005 1.5554 1.1003 1.1004 1.4715 1.1055 1.1054 1.471 1.1051 1.105 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 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 12 12 16 13 13 17 10 10 10 11 11 12 9 9 9 14 14 24 9 9 9 15 15 26 1 1 5 2 2 6 10 10 10 16 16 28 11 11 11 17 17 30 3 3 5 4 4 6 5 5 5 20 20 32 6 6 6 21 21 34 18 18 18 22 22 36 19 19 19 23 23 38 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 18 18 17 19 19 11 12 13 12 13 13 14 24 25 24 25 25 15 26 27 26 27 27 5 9 9 6 9 9 16 28 29 28 29 29 17 30 31 30 31 31 5 14 14 6 15 15 20 32 33 32 33 33 21 34 35 34 35 35 22 36 37 36 37 37 23 38 39 38 39 39 125.4792 117.1685 117.3306 125.4346 117.0676 117.1412 111.8889 110.8087 108.3874 108.9123 110.7293 105.9529 111.3646 108.7001 109.3046 110.5993 109.9316 106.8209 111.9323 110.5075 107.7614 109.5858 109.9021 107.0151 120.2725 121.4707 118.2395 120.4817 120.8961 118.6206 113.2043 111.2564 111.2938 106.9142 107.5943 106.2117 113.1867 111.085 111.4656 106.9522 107.0534 106.7506 119.8424 123.3571 116.793 119.9511 122.9844 117.0599 110.6597 107.6499 108.1018 110.0497 109.9096 110.4265 110.3193 107.7815 108.1026 110.064 110.067 110.4588 111.2904 109.7422 109.7038 108.9068 108.9068 108.229 111.3164 109.5745 109.6343 109.0924 109.0961 108.0629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 7 8 7 22 23 22 20 21 20 33 35 33 -1 -1 -2 179.3907 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0 179.156 180.3541 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 16 16 18 18 12 12 18 18 12 12 12 16 16 16 17 17 19 19 13 13 19 19 13 13 13 17 17 17 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 11 11 13 13 10 10 11 11 12 12 9 9 9 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 28 28 29 29 11 11 30 30 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 12 12 12 16 16 16 16 18 18 18 18 18 18 13 13 13 13 17 17 17 17 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 1 9 1 9 3 14 3 14 20 32 33 20 32 33 2 9 2 9 4 15 4 15 21 34 35 21 34 35 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 1 5 1 5 1 5 2 6 2 6 2 6 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 3 5 3 5 3 5 4 6 4 6 4 6 22 36 37 22 36 37 22 36 37 23 38 39 23 38 39 23 38 -177.7648 3.7275 0.4908 -178.0169 177.6586 -3.3008 -0.5945 178.4462 -87.0394 152.6644 33.3682 91.3616 -28.9346 -148.2308 -173.1824 7.2777 -0.2609 -179.8009 172.9977 -6.2443 0.0809 -179.1611 -85.5645 154.2405 34.8326 87.9571 -32.2379 -151.6459 -69.2261 168.6837 52.4345 52.5341 -69.5561 174.1947 168.3941 46.3039 -69.9453 -171.487 66.0721 -50.5351 65.6692 -56.7716 -173.3789 -50.4542 -172.8951 70.4977 153.1192 -28.3918 -83.391 95.098 35.7576 -145.7534 -34.9095 144.6284 -157.993 21.5449 84.0622 -96.3999 -53.4302 -173.8556 67.9063 67.555 -52.8704 -171.1085 -174.7258 64.8488 -53.3893 52.7195 -67.6188 173.4657 175.6842 55.3459 -63.5697 -66.9843 172.6774 53.7619 -152.6536 28.3427 -29.7895 151.2068 83.9489 -95.0548 156.468 -24.3149 -80.8684 98.3486 33.2521 -147.5308 179.4232 -59.9573 58.8293 -61.7244 58.8951 177.6816 60.1 -179.2805 -60.494 179.1632 -60.0794 58.3614 -62.0247 58.7326 177.1735 59.9527 -179.2899 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1848999999998 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1.807551 0.000000 5.116088 3.751192 8.822747 2.368051 6.810192 2.103630 10.260601 3.629030 4.624301 5.666660 4.693843 5.413599 3.337712 7.049180 4.054458 7.577822 2.568219 7.761900 1.100339 8.168590 2.191854 9.288404 2.776034 5.817745 5.553120 5.772311 4.627419 7.850191 7.238948 4.633831 4.509170 8.704432 7.472702 0.000000 4.853662 2.391476 8.070958 3.746838 6.232952 2.107795 9.677610 3.605531 4.091509 4.780893 4.698210 4.945457 2.575140 6.284638 4.590327 6.862015 3.349687 7.260346 1.100365 7.422838 2.191912 8.638720 2.759909 4.636076 4.689053 5.784842 4.617194 6.924522 6.709324 5.153332 5.314046 8.225610 7.200331 1.807749 0.000000 4.068691 5.469184 2.987218 8.352804 2.755515 6.714770 3.200711 9.634508 4.866496 4.761374 6.042000 3.712319 5.569677 4.386823 6.749248 3.112803 7.259055 2.191225 7.637721 1.105474 7.458220 2.107485 8.624044 4.382558 5.837909 5.910553 6.856288 4.663578 5.223382 6.287997 7.717385 2.521125 3.100163 8.634642 7.706134 0.000000 2.861054 4.628047 4.149359 7.134592 2.745961 5.621691 3.200732 8.106737 4.351481 4.751573 5.558689 3.032971 4.691811 4.860811 5.915004 3.765227 6.169512 2.190671 6.391828 1.105396 5.966992 2.107427 7.101567 4.378074 5.825841 5.668726 6.459543 5.425488 5.652198 5.360810 6.946041 3.100668 2.528693 7.384506 6.588947 1.791225 0.000000 4.028780 4.038737 8.488727 2.888635 6.219337 2.747209 8.570000 3.204309 4.831012 6.140846 5.199863 4.864362 3.683314 7.336107 4.309433 7.353470 3.048950 6.725439 2.189102 6.929340 1.105096 7.765997 2.109139 6.149105 6.474229 6.116469 5.651899 8.239655 7.671376 4.266794 5.006163 7.762201 6.223705 2.517854 3.099873 7.615896 6.042994 0.000000 3.656972 2.821026 7.683309 4.074112 5.555777 2.734452 7.838188 3.203143 4.303638 5.321878 5.180397 4.310243 2.996154 6.588210 4.788921 6.592255 3.707238 6.111620 2.189829 6.009302 1.105035 6.951856 2.109139 5.038376 5.741796 6.102642 5.625630 7.350214 7.154593 4.792721 5.714597 7.193003 5.861743 3.099922 2.532395 6.525813 5.018679 1.788746 0.000000 0.3723357 0.1551295 0.1303456 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= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12604 LenP2D= 40173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.34D-03 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1099.19871604074 -1098.75181535646 0.446900684288 -1099.57750659721 -0.825691240752 -1099.69992253040 -0.122415933194 -1099.70264157681 -0.002719046412 -1099.71044770311 -0.007806126292 -1099.71105013300 -0.000602429895 -1099.71109190412 -0.000041771118 -1099.71109650460 -0.000004600482 -1099.71126970375 -0.000173199149 -1099.71127164016 -0.000001936416 -1099.71127059505 0.000001045110 -1099.71127290408 -0.000002309022 -1099.71127294323 -0.000000039159 -1099.71127294546 -0.000000002220 -1099.71127294582 -0.000000000361 -1099.71127294587 -0.000000000053 -1099.71127294593 -0.000000000061 -1099.71127295 18 1.095460796898e+03 -6.423063232186e+03 2.298995711669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. 6.76162222e-01 3.15549579e+00 -1.13041958e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028359720 -0.054274512 -0.037099593 -0.002608990 -0.028941403 0.062996071 0.071471276 0.000459662 0.012569065 -0.057856639 -0.005718419 -0.043042420 0.000506662 -0.000972572 -0.000256993 -0.000780301 0.000559248 0.001490071 0.048942353 -0.062437222 -0.031424043 -0.070277918 -0.038892595 0.028502416 0.000146924 0.003347141 0.007343200 -0.005209209 -0.003138017 0.014496556 0.004585717 0.009713725 -0.003281512 0.025891874 0.044579976 0.032609630 -0.001728563 0.022763409 -0.058149029 0.002141409 0.015366068 0.007604375 0.007787301 0.002143083 -0.017954796 -0.056954937 -0.003141129 -0.013790704 0.045345315 0.002806542 0.039161997 0.001125272 0.008982918 -0.012661382 -0.004459595 0.014330170 0.003546076 -0.008655112 0.005443434 0.015881046 0.017443743 -0.003786327 -0.008485504 -0.042010788 0.051663015 0.029833761 0.061122738 0.030267618 -0.025339113 0.000741227 0.003026828 -0.007145683 0.000894445 -0.001242815 -0.003266246 -0.001781224 -0.001726045 -0.000015121 -0.000073321 -0.003223474 0.000933777 -0.000671489 -0.005392625 -0.006565849 0.000068308 -0.003622073 -0.000528738 -0.004290159 0.003911562 0.005099566 -0.002650965 -0.004027825 0.005551360 -0.008084093 -0.002200079 0.004816239 0.001088892 0.004303244 0.009331970 0.009396738 -0.003585358 0.001945157 0.003705688 -0.001910590 -0.008386435 -0.001030803 -0.002481556 -0.007337961 0.005465850 0.001397406 -0.004400977 -0.003251512 0.002259458 0.006484611 -0.007136395 0.003390130 -0.001064848 0.071471276 0.023304184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1099.73369475480 -1099.73381204550 -0.000117290698 -1099.73380773516 0.000004310341 -1099.73381297896 -0.000005243798 -1099.73412207428 -0.000309095322 -1099.73412451711 -0.000002442836 -1099.73412392246 0.000000594649 -1099.73412461195 -0.000000689482 -1099.73412466910 -0.000000057154 -1099.73412467032 -0.000000001219 -1099.73412467074 -0.000000000421 -1099.73412467085 -0.000000000106 -1099.73412467089 -0.000000000040 -1099.73412467 13 1.094513251980e+03 -6.399119690262e+03 2.287531636014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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 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 -18.800361 -18.794657 -18.792564 -18.786400 -14.100361 -14.092095 -14.026624 -14.019964 -10.063504 -10.057878 -10.056246 -10.050131 -9.988862 -9.978074 -9.970828 -9.966594 -9.962049 -9.960580 -9.957437 -9.955644 -9.955255 -9.950122 -9.949624 -1.022890 -1.012870 -1.002403 -0.994710 -0.905769 -0.898405 -0.849036 -0.842504 -0.818074 -0.769959 -0.747286 -0.739033 -0.719105 -0.659144 -0.654557 -0.648386 -0.622018 -0.611212 -0.597242 -0.539457 -0.508479 -0.502711 -0.492058 -0.487244 -0.476312 -0.470600 -0.457249 -0.450427 -0.444154 -0.440685 -0.437732 -0.432682 -0.426108 -0.416391 -0.410338 -0.403897 -0.403709 -0.394120 -0.387113 -0.383235 -0.377228 -0.375536 -0.368385 -0.357728 -0.355528 -0.351205 -0.344860 -0.333381 -0.312854 -0.307774 -0.306983 -0.301284 -0.300536 -0.293644 -0.279870 -0.274176 -0.269216 -0.261510 -0.252881 -0.245930 -0.118222 -0.108715 -0.063375 -0.053730 -0.028074 -0.021232 -0.020988 -0.014134 0.033652 0.047522 0.055423 0.056256 0.057596 0.072247 0.076460 0.085305 0.088171 0.090403 0.098854 0.102523 0.106428 0.108487 0.115293 0.116907 0.122269 0.123639 0.126856 0.134241 0.140793 0.142483 0.145671 0.151886 0.156590 0.163816 0.164981 0.178849 0.183206 0.188499 0.191973 0.196195 0.198387 0.203406 0.211865 0.223267 0.233539 0.241043 0.243251 0.249967 0.265615 0.266217 0.276872 0.279612 0.287118 0.291339 0.295245 0.303046 0.314681 0.315779 0.327109 0.328824 0.333249 0.338382 0.343337 0.353515 0.359001 0.359466 0.372015 0.373101 0.381372 0.397204 0.403433 0.412880 0.414645 0.420650 0.425735 0.431045 0.438982 0.441528 0.451960 0.462410 0.468371 0.473270 0.494567 0.498759 0.505646 0.515226 0.519442 0.527933 0.532791 0.538508 0.559506 0.575562 0.586847 0.610902 0.614859 0.627579 0.634575 0.639940 0.642194 0.667463 0.680528 0.694878 0.717989 0.729851 0.744891 0.763883 0.769017 0.780793 0.784236 0.794046 0.803325 0.807238 0.836057 0.849932 0.866624 0.872723 0.878548 0.887864 0.892451 0.905342 0.914704 0.922610 0.942041 0.946110 0.955285 0.962376 0.972963 1.001902 1.030731 1.055438 1.061101 1.073462 1.076473 1.093645 1.109264 1.112474 1.129586 1.167080 1.181495 1.200002 1.214969 1.225454 1.252253 1.279649 1.289983 1.292881 1.327909 1.381926 1.410253 1.432444 1.529273 1.539919 1.648063 1.662259 1.682561 1.775677 22.314191 22.381708 22.411276 22.429207 22.438216 22.521313 22.528972 22.538229 22.553492 22.577926 22.620664 22.627463 22.633021 22.636027 22.661165 31.466572 31.473460 31.479821 31.490727 41.507013 41.510650 41.519471 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85912 0.97337 0.87290 1.28303 1.07130 1.02005 0.40705 0.27064 0.33233 1.13253 0.85913 0.97556 0.86514 1.28391 1.04002 1.04991 0.42339 0.34264 0.23860 1.13254 0.85913 0.97806 0.86072 1.04863 1.23915 1.08260 0.21052 0.41629 0.37841 1.13254 0.85913 0.97724 0.86287 1.10557 1.06762 1.19821 0.28223 0.37209 0.35602 1.15930 0.83084 0.82802 0.74296 0.96813 1.01359 1.07927 0.04769 0.19005 0.34157 1.15929 0.83086 0.82867 0.73948 0.98481 1.09144 0.98766 0.11378 0.37516 0.07659 1.16046 0.82960 0.95568 0.75220 0.90533 0.94804 0.84992 0.20007 0.18676 0.21646 1.16045 0.82961 0.95485 0.75101 0.98543 0.86763 0.85233 0.18167 0.21020 0.21631 1.17431 0.81377 0.71714 0.61327 0.85572 0.86412 0.88544 -0.00212 -0.03308 -0.03331 1.17424 0.81419 0.71837 0.67213 0.86427 0.92532 0.88643 0.09250 0.23238 0.12582 1.17426 0.81415 0.71950 0.66838 0.92163 0.88036 0.86522 0.23141 0.13856 0.08829 1.17457 0.81385 0.78897 0.30868 0.84999 0.85377 0.76376 0.05248 0.06732 0.14603 1.17455 0.81385 0.78648 0.30937 0.86623 0.76887 0.83336 0.08956 0.13772 0.05544 1.17420 0.81415 0.72265 0.66385 0.87747 0.88921 0.93426 0.06910 0.14029 0.23884 1.17420 0.81414 0.72204 0.67278 0.87635 0.92114 0.90644 0.08756 0.19935 0.14734 1.17461 0.81405 0.79798 0.26823 0.87504 0.83224 0.75121 0.03404 0.10348 0.15206 1.17461 0.81406 0.79870 0.26336 0.88594 0.75544 0.81819 0.06634 0.14247 0.06954 1.17431 0.81423 0.73564 0.65788 0.91656 0.81455 0.90445 0.16162 0.06063 0.13880 1.17431 0.81422 0.73619 0.65604 0.82006 0.84171 0.97316 0.10304 0.05868 0.19747 1.17423 0.81423 0.72895 0.63820 0.92808 0.85722 0.91291 0.15861 0.06672 0.13579 1.17422 0.81424 0.72905 0.63775 0.88410 0.85956 0.95603 0.11955 0.05269 0.18586 1.17465 0.81382 0.78711 0.32727 0.83298 0.86805 0.80349 0.18121 0.15930 0.19785 1.17466 0.81381 0.78731 0.33094 0.88894 0.81839 0.79531 0.14075 0.19253 0.20642 0.50725 0.21185 0.51172 0.24718 0.51352 0.24482 0.51092 0.24277 0.50590 0.22352 0.50682 0.24101 0.50318 0.21981 0.50599 0.22577 0.50693 0.21560 0.50780 0.22045 0.50753 0.21939 0.50814 0.22124 0.50309 0.22236 0.50288 0.21778 0.50247 0.21821 0.50249 0.21493 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 O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.222327 -0.210814 -0.206058 -0.213512 -0.201416 -0.187741 -0.004528 -0.009500 0.144744 -0.505657 -0.501756 0.180584 0.164558 -0.524015 -0.521338 0.197056 0.211346 -0.378664 -0.374882 -0.414926 -0.413049 -0.145740 -0.149039 0.280895 0.241097 0.241654 0.246302 0.270582 0.252165 0.277007 0.268246 0.277474 0.271755 0.273083 0.270623 0.274550 0.279339 0.279320 0.282584 0.00000 6.86139375e-01 3.35984195e+00 1.67795368e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7440 8.5399 0.0426 8.7162 -197.2836 -144.9274 -138.9782 -1.0544 4.2683 -0.6157 -36.8872 15.4690 21.4182 -1.0544 4.2683 -0.6157 31.7880 134.1008 -0.5861 -36.9830 181.7356 -6.1852 40.4879 13.4682 6.3225 -55.0437 -9902.9866 -3037.5550 -1086.6330 -316.4665 100.8473 201.5326 -12.4513 -105.4121 29.7496 -2570.7112 -1552.2337 -615.9153 54.9320 145.5304 -5.4816 0 -1099.7341247 4.845E-9 9.37E-5 -27.4247279,11.500812,15.9239159,-0.7839014,3.1734017,-0.4577394 C01 [X(C15H16N4O4)] 0.6861394 3.359842 0.0167795 @ 0.000060660 0.000149895 -0.000144692 -0.000004109 -0.000112745 -0.000095571 -0.000057376 -0.000003942 -0.000011200 0.000020749 0.000148122 0.000154794 -0.000019514 -0.000071504 -0.000133716 -0.000004165 -0.000109987 0.000062316 -0.000100748 0.000138970 -0.000020809 0.000115891 0.000021042 -0.000094330 0.000114755 0.000053469 -0.000083361 0.000067519 -0.000060983 -0.000077622 -0.000045433 0.000025193 -0.000000353 -0.000010029 -0.000252593 0.000419622 -0.000227416 0.000328094 0.000070481 0.000004432 0.000022049 -0.000000637 -0.000068462 0.000103613 0.000022355 -0.000000570 0.000091946 0.000025552 0.000111686 -0.000334870 -0.000216126 0.000034179 0.000044756 0.000013493 -0.000007299 0.000032072 0.000018507 -0.000069217 0.000095774 -0.000059999 0.000060036 -0.000007848 -0.000088470 0.000155784 -0.000195108 0.000115744 -0.000148383 -0.000016884 0.000160495 -0.000001762 -0.000004034 -0.000020563 0.000000072 0.000007566 -0.000009267 0.000021107 0.000005354 0.000014772 -0.000002990 -0.000016913 -0.000000035 -0.000011209 0.000005753 0.000012827 0.000000927 0.000001890 -0.000032141 -0.000024673 -0.000041304 0.000021146 0.000019096 0.000032388 0.000006512 0.000032995 0.000006956 -0.000002693 -0.000034798 -0.000013867 -0.000008548 -0.000018329 -0.000006969 -0.000040136 -0.000008386 0.000004208 0.000025169 0.000043292 -0.000005464 0.000007758 -0.000017617 -0.000027498 -0.000002977 0.000008292 -0.000013312 -0.000027943 0.000011013 -0.000023288 0.000019645 300.1848999999998 AuxInfo=1/0/N:20,21,14,15,10,11,22,23,18,19,16,17,12,13,9,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)/CRV:7.2,8.2,11.3,12.3,13.3,14.3,16.1,17.1,20.1,21.1,22.1,23.1/rA:39O1O1O1O1NNN1N1CCCC3C3CCC3C3CCCCC2C2HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s5s9;s2s6s9;s10;s11;s3s5s14;s4s6s15;s5;s6;s18;s19;s7s20;s8s21;s10;s10;s11;s11;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000223274 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1848999999998 0 1 AuxInfo=1/0/N:20,21,14,15,10,11,22,23,18,19,16,17,12,13,9,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)/CRV:7.2,8.2,11.3,12.3,13.3,14.3,16.1,17.1,20.1,21.1,22.1,23.1/rA:39O1O1O1O1NNN1N1CCCC3C3CCC3C3CCCCC2C2HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s5s9;s2s6s9;s10;s11;s3s5s14;s4s6s15;s5;s6;s18;s19;s7s20;s8s21;s10;s10;s11;s11;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2703.inp" -scrdir="/scratch/" chk=000223274-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 000223274 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000353 0.000095 0.059340 0.015778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.392385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1917.3407249771 262 616 262 83 83 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 39 39 39 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 0 300.1848999999998 AuxInfo=1/0/N:20,21,14,15,10,11,22,23,18,19,16,17,12,13,9,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)/CRV:7.2,8.2,11.3,12.3,13.3,14.3,16.1,17.1,20.1,21.1,22.1,23.1/rA:39O1O1O1O1NNN1N1CCCC3C3CCC3C3CCCCC2C2HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s5s9;s2s6s9;s10;s11;s3s5s14;s4s6s15;s5;s6;s18;s19;s7s20;s8s21;s10;s10;s11;s11;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.439593 0.000000 4.654130 5.845194 0.000000 4.377671 4.643143 8.202069 0.000000 2.325201 4.194448 2.330057 6.121706 0.000000 3.254071 2.321924 6.729074 2.328728 4.727701 0.000000 5.372656 7.812675 5.452315 9.611942 4.926361 8.527292 0.000000 6.778165 5.348275 10.817136 5.412732 8.725652 4.921867 10.766236 0.000000 2.455430 2.450842 4.243973 4.252098 2.543605 2.550420 7.157619 7.136825 0.000000 3.694213 2.819631 3.696713 5.632503 2.851869 3.749833 7.539029 8.055618 1.550030 0.000000 3.213377 3.713810 4.901215 3.704484 3.386768 2.834175 8.052904 7.744482 1.559556 2.576281 0.000000 1.263645 3.152031 3.651343 4.779299 1.416162 3.346967 5.665783 7.429476 1.546550 2.549041 2.527360 0.000000 2.776636 1.260552 5.567588 3.644090 3.721193 1.412691 7.740497 5.645064 1.551955 2.515707 2.560111 2.473813 0.000000 4.212061 4.262149 2.447249 6.665655 2.515799 5.047161 7.164627 9.474950 2.549941 1.537339 3.149348 2.948659 3.886836 0.000000 3.143881 4.209172 6.028058 2.441979 4.168391 2.515113 8.264285 7.128839 2.566099 3.938174 1.536916 3.065444 2.949982 4.588406 0.000000 3.664213 4.701341 1.256856 7.002230 1.433850 5.485434 5.715581 9.689828 2.987633 2.552123 3.721083 2.533486 4.336447 1.519553 4.878960 0.000000 3.421647 3.654511 6.997299 1.257366 4.964250 1.430421 8.772618 5.688317 2.996163 4.388139 2.550170 3.624649 2.526845 5.419029 1.517944 5.781107 0.000000 2.742983 5.286279 2.752733 6.937841 1.488893 5.761576 3.533423 9.306258 3.900589 4.318521 4.645128 2.479487 4.885752 3.876823 5.123628 2.496608 5.901774 0.000000 4.322906 2.739697 7.999611 2.747072 5.983463 1.488094 9.345558 3.532075 3.905054 4.914887 4.303965 4.605632 2.474532 6.327399 3.872930 6.773063 2.490502 6.919288 0.000000 3.341032 5.353910 3.425244 7.713613 2.503712 6.282619 2.664368 9.144684 4.649197 4.899281 5.723781 3.274110 5.300734 4.654545 6.202172 3.330953 6.698189 1.555010 7.209572 0.000000 4.198090 3.314661 8.357472 3.361900 6.189586 2.498215 8.737335 2.664012 4.622424 5.741485 5.210297 4.842929 3.249702 7.062713 4.602264 7.204018 3.286603 6.830778 1.555377 6.906572 0.000000 4.382251 6.691512 4.465262 8.715066 3.804829 7.489461 1.192938 9.983430 6.019781 6.355602 6.983678 4.560034 6.627361 6.026361 7.296494 4.612669 7.802076 2.498985 8.351908 1.471475 7.858520 0.000000 5.611280 4.357841 9.702673 4.416501 7.578710 3.800677 9.815118 1.193106 5.997314 6.991958 6.599936 6.263091 4.538741 8.378466 5.984639 8.564220 4.579704 8.180923 2.499281 8.107707 1.470985 8.992191 0.000000 3.865485 2.409586 3.896961 6.131514 3.105516 4.005582 7.309150 7.754742 2.172173 1.103887 3.511687 2.854167 2.619814 2.185433 4.712676 2.879084 4.915536 4.428843 4.935857 4.647520 5.610197 6.116840 6.751917 0.000000 4.571996 3.116985 4.569680 5.677512 3.910952 3.865018 8.643889 8.178952 2.180813 1.104959 2.752314 3.500296 2.826036 2.177731 4.147479 3.497536 4.497866 5.392214 4.936817 6.003182 6.006731 7.460482 7.170084 1.773540 0.000000 3.557619 4.598534 4.347220 4.567280 3.169656 3.903492 7.843586 8.783505 2.204433 2.881783 1.104646 2.746604 3.519533 2.873292 2.172691 3.308892 3.492931 4.349514 5.384968 5.620116 6.202685 6.813075 7.623062 3.907828 3.157777 0.000000 4.210177 3.902214 5.518299 3.909750 4.280298 3.044085 9.064347 7.902593 2.170619 2.716446 1.107194 3.474235 2.860546 3.422283 2.178653 4.357504 2.863982 5.631158 4.373536 6.648012 5.539922 7.965753 6.821598 3.680177 2.427503 1.778178 0.000000 5.187774 4.842428 2.588600 7.653470 3.361700 5.919719 7.623883 10.168324 3.513975 2.192756 4.163833 3.936165 4.686416 1.102593 5.641880 2.121240 6.406042 4.584663 7.105897 5.157958 7.871509 6.501697 9.118105 2.499906 2.565364 3.894765 4.268762 0.000000 4.616868 4.936029 2.909315 6.583135 3.040786 5.279073 7.764763 9.974327 2.881106 2.197417 2.889319 3.397699 4.330339 1.108122 4.344407 2.134232 5.388030 4.344094 6.653024 5.379036 7.498508 6.673544 8.855025 3.108378 2.496334 2.325682 3.061800 1.768013 0.000000 2.574780 4.577439 5.812202 2.873106 3.810920 3.056366 7.443087 7.321787 2.891262 4.348448 2.193254 2.790550 3.379770 4.813262 1.106597 4.752669 2.123265 4.486142 4.351485 5.605956 4.729890 6.554746 6.153629 5.042524 4.794046 2.498326 3.102767 5.910684 4.633486 0.000000 4.177046 5.196532 6.743442 2.597045 5.061115 3.348467 9.135533 7.777299 3.530363 4.752602 2.195356 4.085884 3.941638 5.275318 1.103048 5.652518 2.122009 5.979776 4.568863 7.165154 5.383094 8.209124 6.682318 5.623102 4.802860 2.554592 2.498955 6.298833 4.827359 1.773375 0.000000 3.747862 6.203308 2.345574 7.757033 2.102664 6.664794 3.626687 10.388953 4.608489 4.829313 5.175344 3.336311 5.769178 4.041975 5.758407 2.557106 6.711442 1.100400 7.895456 2.191394 7.886821 2.772985 9.255364 5.028535 5.859906 4.662174 6.118542 4.625404 4.372944 5.131440 6.501562 0.000000 2.383078 5.491142 3.734645 6.429278 2.108573 5.571331 3.607089 8.990987 4.078764 4.842971 4.617396 2.572556 4.941104 4.576916 4.760735 3.343367 5.520783 1.100493 6.705162 2.189669 6.496361 2.758191 7.857180 5.047444 5.871658 4.367517 5.688127 5.418683 4.900912 3.942398 5.570703 1.807552 0.000000 5.116088 3.751193 8.822746 2.368051 6.810191 2.103630 10.260601 3.629030 4.624301 5.666660 4.693843 5.413599 3.337712 7.049180 4.054458 7.577823 2.568219 7.761901 1.100339 8.168590 2.191855 9.288403 2.776034 5.817745 5.553120 5.772311 4.627418 7.850191 7.238948 4.633831 4.509170 8.704432 7.472702 0.000000 4.853662 2.391477 8.070958 3.746838 6.232952 2.107794 9.677610 3.605531 4.091509 4.780892 4.698210 4.945457 2.575140 6.284638 4.590327 6.862015 3.349687 7.260346 1.100364 7.422839 2.191913 8.638720 2.759910 4.636076 4.689052 5.784842 4.617193 6.924522 6.709324 5.153332 5.314045 8.225610 7.200331 1.807750 0.000000 4.068692 5.469184 2.987218 8.352805 2.755516 6.714770 3.200711 9.634508 4.866497 4.761375 6.042001 3.712319 5.569678 4.386823 6.749249 3.112804 7.259056 2.191225 7.637722 1.105474 7.458221 2.107485 8.624044 4.382558 5.837910 5.910553 6.856289 4.663578 5.223382 6.287998 7.717386 2.521125 3.100163 8.634642 7.706135 0.000000 2.861054 4.628046 4.149359 7.134592 2.745961 5.621690 3.200733 8.106737 4.351480 4.751573 5.558689 3.032971 4.691810 4.860811 5.915004 3.765227 6.169511 2.190671 6.391827 1.105397 5.966992 2.107427 7.101566 4.378073 5.825841 5.668725 6.459543 5.425488 5.652197 5.360810 6.946041 3.100668 2.528693 7.384506 6.588947 1.791225 0.000000 4.028780 4.038737 8.488727 2.888636 6.219338 2.747209 8.570000 3.204308 4.831012 6.140847 5.199864 4.864363 3.683314 7.336107 4.309434 7.353470 3.048951 6.725440 2.189102 6.929341 1.105096 7.765997 2.109138 6.149105 6.474229 6.116469 5.651899 8.239656 7.671376 4.266795 5.006164 7.762201 6.223706 2.517854 3.099873 7.615897 6.042993 0.000000 3.656972 2.821027 7.683308 4.074112 5.555776 2.734452 7.838187 3.203143 4.303638 5.321879 5.180397 4.310244 2.996154 6.588210 4.788921 6.592255 3.707238 6.111620 2.189829 6.009302 1.105036 6.951855 2.109139 5.038376 5.741796 6.102642 5.625630 7.350214 7.154593 4.792721 5.714597 7.193003 5.861743 3.099923 2.532396 6.525814 5.018678 1.788746 0.000000 C15H16N4O4 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 0 300.1848999999998 AuxInfo=1/0/N:20,21,14,15,10,11,22,23,18,19,16,17,12,13,9,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)/CRV:7.2,8.2,11.3,12.3,13.3,14.3,16.1,17.1,20.1,21.1,22.1,23.1/rA:39O1O1O1O1NNN1N1CCCC3C3CCC3C3CCCCC2C2HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s5s9;s2s6s9;s10;s11;s3s5s14;s4s6s15;s5;s6;s18;s19;s7s20;s8s21;s10;s10;s11;s11;s14;s14;s15;s15;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3723357 0.1551295 0.1303456 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= 14535 NPrTT= 75222 LenC2= 12604 LenP2D= 40173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.34D-03 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1099.20022786746 -1098.53771750246 0.662510365004 -1099.30438890960 -0.766671407137 -1099.72383974165 -0.419450832054 -1099.71661571369 0.007224027962 -1099.72124572628 -0.004630012589 -1099.73352870312 -0.012282976845 -1099.73386937528 -0.000340672153 -1099.73387906869 -0.000009693417 -1099.73409509949 -0.000216030795 -1099.73409593226 -0.000000832769 -1099.73409333490 0.000002597355 -1099.73409802128 -0.000004686382 -1099.73409819352 -0.000000172233 -1099.73409820219 -0.000000008676 -1099.73409820294 -0.000000000747 -1099.73409820296 -0.000000000019 -1099.73409820294 0.000000000017 -1099.73409820 18 1.094513410609e+03 -6.399120122910e+03 2.287531889121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 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= 760000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.36D+02 8.81D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.66D+02 4.29D+00. 117 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 8.77D-01 9.11D-02. 117 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.25D-03 6.76D-03. 90 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.24D-07 4.85D-05. 13 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.72D-11 3.77D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.80D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 574 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.659 -9.018 177.483 -5.587 3.446 157.168 400.803 -29.281 301.066 -32.398 11.301 322.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5929.700S Sun Dec 3 17:05:26 2017 -18.80036 -18.79465 -18.79256 -18.78640 -14.10036 -14.09209 -14.02662 -14.01996 -10.06350 -10.05787 -10.05624 -10.05012 -9.98886 -9.97807 -9.97083 -9.96660 -9.96205 -9.96058 -9.95744 -9.95564 -9.95525 -9.95012 -9.94962 -1.02289 -1.01287 -1.00240 -0.99471 -0.90577 -0.89840 -0.84904 -0.84250 -0.81807 -0.76996 -0.74729 -0.73903 -0.71910 -0.65914 -0.65456 -0.64839 -0.62201 -0.61121 -0.59724 -0.53946 -0.50848 -0.50271 -0.49206 -0.48724 -0.47631 -0.47060 -0.45725 -0.45043 -0.44415 -0.44068 -0.43773 -0.43268 -0.42611 -0.41639 -0.41034 -0.40390 -0.40371 -0.39412 -0.38711 -0.38323 -0.37723 -0.37554 -0.36839 -0.35773 -0.35553 -0.35120 -0.34486 -0.33338 -0.31285 -0.30777 -0.30698 -0.30128 -0.30054 -0.29364 -0.27987 -0.27417 -0.26921 -0.26151 -0.25288 -0.24593 -0.11822 -0.10871 -0.06337 -0.05373 -0.02807 -0.02123 -0.02099 -0.01413 0.03366 0.04753 0.05543 0.05627 0.05760 0.07225 0.07647 0.08531 0.08818 0.09040 0.09886 0.10253 0.10643 0.10848 0.11529 0.11692 0.12227 0.12364 0.12686 0.13424 0.14080 0.14249 0.14567 0.15189 0.15660 0.16382 0.16498 0.17885 0.18321 0.18850 0.19198 0.19620 0.19840 0.20341 0.21187 0.22327 0.23355 0.24105 0.24326 0.24998 0.26562 0.26622 0.27688 0.27961 0.28713 0.29135 0.29526 0.30306 0.31469 0.31580 0.32712 0.32884 0.33325 0.33839 0.34335 0.35354 0.35901 0.35948 0.37203 0.37311 0.38137 0.39721 0.40344 0.41289 0.41466 0.42066 0.42574 0.43105 0.43899 0.44153 0.45196 0.46242 0.46837 0.47327 0.49457 0.49878 0.50565 0.51524 0.51945 0.52794 0.53281 0.53853 0.55954 0.57557 0.58686 0.61091 0.61486 0.62758 0.63458 0.63995 0.64220 0.66747 0.68054 0.69489 0.71800 0.72986 0.74492 0.76391 0.76902 0.78080 0.78425 0.79406 0.80333 0.80725 0.83606 0.84993 0.86663 0.87273 0.87856 0.88787 0.89245 0.90534 0.91471 0.92261 0.94204 0.94612 0.95528 0.96238 0.97297 1.00190 1.03074 1.05544 1.06111 1.07347 1.07647 1.09365 1.10926 1.11247 1.12960 1.16708 1.18150 1.20000 1.21497 1.22546 1.25226 1.27965 1.28998 1.29288 1.32791 1.38193 1.41025 1.43244 1.52927 1.53993 1.64806 1.66226 1.68256 1.77568 22.31420 22.38172 22.41128 22.42921 22.43822 22.52132 22.52897 22.53823 22.55349 22.57793 22.62067 22.62747 22.63302 22.63603 22.66117 31.46657 31.47346 31.47982 31.49073 41.50702 41.51065 41.51947 41.55780 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 O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.222383 -0.210833 -0.206083 -0.213543 -0.201484 -0.187767 -0.004532 -0.009500 0.144771 -0.505570 -0.501968 0.180652 0.164606 -0.524047 -0.521252 0.197158 0.211415 -0.378666 -0.374882 -0.414960 -0.413008 -0.145727 -0.149039 0.280886 0.241079 0.241684 0.246333 0.270576 0.252168 0.276989 0.268236 0.277472 0.271750 0.273071 0.270621 0.274554 0.279342 0.279303 0.282578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N N C C C C C C C C C C C C C C C -0.222383 -0.210833 -0.206083 -0.213543 -0.201484 -0.187767 -0.004532 -0.009500 0.144771 0.016395 -0.013951 0.180652 0.164606 -0.001304 0.023973 0.197158 0.211415 0.170556 0.168809 0.138937 0.148873 -0.145727 -0.149039 0.00000 7.34678630e-01 -3.34922794e+00 -4.91711204e-02 2.30658901e+02 -9.01789163e+00 1.77482653e+02 -5.58656598e+00 3.44609987e+00 1.57167926e+02 -7.8351 -5.5263 -0.0006 0.0006 0.0007 4.8600 15.5928 26.6803 29.8614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1888 26.5654 29.7479 34.2095 52.2426 57.6061 60.5909 61.6685 117.8697 123.8130 135.7968 166.8014 172.5821 181.0510 191.9934 236.6294 263.0581 307.9084 326.5180 343.6752 349.5787 355.2254 385.2735 387.3213 414.4226 433.1793 450.8064 455.5056 483.0467 493.2063 505.1232 533.5984 564.6081 570.9801 592.0619 629.5770 641.9731 676.8194 696.4270 739.4837 749.8960 757.4061 768.9398 844.4818 888.8001 905.3749 926.4947 936.4652 947.2138 947.9691 970.9943 1014.6360 1027.8119 1032.2505 1039.2316 1046.1168 1083.1917 1085.2760 1098.6523 1116.3211 1143.9256 1161.2725 1168.0310 1194.9326 1211.6822 1243.6364 1249.0514 1273.3010 1277.8238 1287.2382 1288.2633 1296.7560 1306.1294 1322.3763 1334.8860 1342.9153 1345.1966 1355.1585 1357.9858 1374.3656 1376.1860 1441.0269 1442.5007 1443.9853 1449.4372 1450.4831 1452.6396 1473.4267 1482.5474 1567.3949 1585.4308 1630.5083 1635.5346 2203.3899 2204.8140 2994.2668 2998.1381 3008.0569 3011.8015 3012.5879 3017.2563 3059.9542 3061.2538 3061.5995 3068.1415 3072.2824 3075.9359 3082.7807 3084.5958 3133.2249 3135.1001 7.3851 6.7618 5.4849 9.3188 8.6425 3.5464 3.3803 4.6250 6.9655 7.6153 8.7606 7.6109 3.5227 5.5059 3.6301 3.1920 3.5849 2.5847 4.4046 4.0459 3.1549 4.4745 3.4150 3.4887 5.7437 5.4358 6.8091 4.9748 5.8773 5.3317 5.1959 5.2010 3.3761 4.9589 3.7148 5.3240 6.5681 4.8190 4.1119 3.5733 2.1490 1.4018 1.6497 2.1762 2.5703 3.0232 2.6465 2.5707 4.4798 4.2713 2.5199 2.5686 3.3312 3.4336 2.4831 2.5548 2.6834 2.4286 2.5369 2.8419 2.5195 1.9616 1.8692 1.5431 1.4803 1.3584 1.4603 1.4740 1.4810 1.3389 1.3241 4.2284 4.6328 1.5303 1.3969 1.3432 1.3982 1.6147 1.5962 1.3481 1.3507 1.0999 1.0950 1.0954 1.0922 1.0896 1.0774 1.0867 1.0816 10.6138 11.3795 10.0586 10.3298 12.4451 12.4503 1.0674 1.0626 1.0582 1.0639 1.0584 1.0614 1.0588 1.0921 1.0655 1.1025 1.1023 1.0979 1.0978 1.0982 1.1076 1.1077 0.0010 0.0028 0.0029 0.0064 0.0139 0.0069 0.0073 0.0104 0.0570 0.0688 0.0952 0.1248 0.0618 0.1063 0.0788 0.1053 0.1462 0.1444 0.2767 0.2816 0.2272 0.3327 0.2987 0.3084 0.5812 0.6010 0.8153 0.6081 0.8080 0.7641 0.7811 0.8725 0.6341 0.9525 0.7672 1.2433 1.5949 1.3006 1.1750 1.1513 0.7120 0.4738 0.5747 0.9144 1.1963 1.4601 1.3384 1.3283 2.3681 2.2615 1.3998 1.5580 2.0734 2.1556 1.5800 1.6473 1.8550 1.6853 1.8042 2.0866 1.9425 1.5586 1.5025 1.2982 1.2805 1.2378 1.3423 1.4080 1.4248 1.3071 1.2948 4.1893 4.6565 1.5767 1.4665 1.4272 1.4907 1.7471 1.7343 1.5003 1.5072 1.3457 1.3424 1.3457 1.3519 1.3507 1.3396 1.3900 1.4007 15.3631 16.8526 15.7556 16.2802 35.5985 35.6594 5.6385 5.6274 5.6417 5.6861 5.6595 5.6932 5.8409 6.0301 5.8845 6.1147 6.1301 6.1203 6.1468 6.1563 6.4062 6.4147 0.7175 1.0363 0.7189 0.8565 0.8949 4.1198 7.9107 1.5536 10.6803 15.1309 0.3808 1.9714 4.6295 0.6288 1.6405 0.4887 0.8336 3.4675 7.1691 6.4984 3.4064 18.2532 4.4897 15.0851 7.2527 8.1625 2.8713 8.9714 18.4323 13.6604 3.1734 2.0776 13.1436 10.0832 23.3699 3.3603 2.5896 12.7549 6.8723 0.3128 18.2714 4.0705 12.2533 4.6616 12.9524 1.7330 8.2558 5.6273 2.9842 1.0741 19.3480 3.3341 27.3025 7.5088 47.4370 30.2793 41.7131 0.6096 0.8294 3.0141 16.1021 227.6335 149.0737 10.8969 7.1841 4.8745 19.5501 20.7988 58.0782 1.3972 1.5383 198.7423 160.4052 15.2723 23.6204 34.1477 30.0068 84.8302 17.4333 11.2842 6.3762 46.9627 8.8137 6.7153 25.1999 35.6098 15.7526 7.0698 18.8935 446.2933 226.1273 203.7928 20.6913 12.8103 10.0978 5.3895 21.9770 1.9772 5.1735 1.3306 14.6595 5.7315 11.7291 19.3665 0.9062 0.4988 9.0369 5.1265 9.2801 0.0721 0.0580 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.09 -0.04 -0.02 0.08 0.01 -0.01 0.02 0.06 -0.05 -0.06 -0.03 0.00 0.05 0.02 -0.03 0.01 -0.01 0.32 -0.14 0.00 -0.24 -0.19 0.01 -0.01 0.07 0.00 -0.01 0.08 -0.01 0.02 0.07 0.00 -0.01 0.08 -0.01 -0.02 0.06 0.00 -0.02 0.06 -0.01 0.00 0.06 0.00 -0.01 0.04 0.03 -0.03 0.00 -0.02 0.02 0.02 0.04 -0.06 -0.06 -0.03 0.24 -0.07 -0.02 -0.16 -0.06 0.00 0.28 -0.11 -0.01 -0.20 -0.13 0.01 0.00 0.08 0.00 -0.02 0.09 -0.02 0.03 0.10 0.01 0.04 0.06 0.01 -0.01 0.08 -0.01 -0.03 0.04 -0.02 -0.03 0.10 -0.03 0.03 0.07 0.02 -0.05 -0.04 0.19 -0.07 0.12 -0.04 -0.04 -0.12 -0.06 -0.02 -0.04 -0.04 0.31 -0.19 0.06 0.31 0.01 -0.16 -0.18 -0.08 0.01 -0.18 0.01 0.02 -0.06 0.05 -0.14 -0.17 -0.18 -0.08 -0.02 0.02 0.00 0.19 0.19 0.18 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