Gaussian 09 GINC-KIMIK2070 CBGUSER 000288829 EM64L-G09RevD.01 14-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 250.18739999999985 0 1 AuxInfo=1/0/N:20,15,18,19,13,14,16,17,10,11,4,6,9,12,7,5,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1/rA:39OO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s6;s3;s7;s7;s9;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s4;s4;s5;s6;s6;s9;s9;s3;s10;s11;s1;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7776.inp" -scrdir="/scratch/" chk=000288829.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 000288829 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 14 12 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 15.9949146 15.9949146 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 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 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 5 31 8 8 9 28 5 6 21 22 7 23 8 24 25 10 11 12 26 27 13 29 14 30 16 17 15 32 15 33 34 18 35 19 36 20 37 20 38 39 1.4458 0.9761 1.2211 1.4027 1.4838 1.0143 1.5432 1.5286 1.1093 1.1086 1.5117 1.1169 1.5168 1.112 1.1108 1.4026 1.4013 1.5114 1.1124 1.1207 1.3974 1.0899 1.3975 1.0918 1.4005 1.4034 1.3989 1.0886 1.3986 1.0885 1.0879 1.3989 1.0878 1.3961 1.0939 1.3979 1.0887 1.3997 1.0893 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 9 5 5 5 6 6 21 1 1 1 4 4 7 4 4 4 8 8 24 5 5 10 2 2 3 3 3 3 12 12 26 7 7 13 7 7 14 9 9 16 10 10 15 11 11 15 13 13 14 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 9 28 28 6 21 22 21 22 22 4 7 23 7 23 23 8 24 25 24 25 25 10 11 11 3 6 6 12 26 27 26 27 27 13 29 29 14 30 30 16 17 17 15 32 32 15 33 33 14 34 34 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39 110.0173 119.8653 121.2022 115.623 112.9228 108.6892 109.095 109.869 109.9103 106.1186 107.2609 105.6452 108.5108 112.7966 110.6643 111.6543 111.8996 109.458 109.4316 110.5375 109.5073 105.8206 119.5995 120.4226 119.9772 120.506 124.8373 114.6191 110.9877 108.4962 108.8602 111.8411 110.0218 106.4875 119.8255 120.4298 119.7421 119.943 119.2515 120.7955 120.7008 119.362 119.9359 120.2018 119.7845 120.0128 120.1197 119.853 120.027 119.9294 120.0294 120.0403 119.8603 120.3924 119.7469 119.9767 119.5195 120.5037 120.1961 119.8225 119.9814 120.0995 119.9053 119.995 119.9312 120.0754 119.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 9 9 28 28 8 8 8 28 28 28 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 1 1 4 4 23 23 4 4 24 24 25 25 5 5 11 11 5 5 10 10 3 3 26 26 27 27 7 7 29 29 7 7 30 30 9 9 17 17 9 9 16 16 10 10 32 32 11 11 33 33 12 12 35 35 12 12 36 36 16 16 37 37 17 17 38 38 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 7 23 2 6 2 6 12 26 27 12 26 27 1 7 23 1 7 23 1 7 23 8 24 25 8 24 25 8 24 25 10 11 10 11 10 11 2 3 2 3 2 3 13 29 13 29 14 30 14 30 16 17 16 17 16 17 15 32 15 32 15 33 15 33 18 35 18 35 19 36 19 36 14 34 14 34 13 34 13 34 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39 78.5465 -160.8987 -41.0392 -9.1796 172.9476 -167.7393 14.3878 -88.292 148.4437 32.9433 71.419 -51.8453 -167.3456 176.5322 60.6248 -65.2709 -61.2864 -177.1937 56.9106 54.0067 -61.9006 172.2037 61.1849 -61.7051 -177.2513 -60.3322 176.7778 61.2316 -176.7465 60.3635 -55.1827 148.2274 -32.0675 -94.9035 84.8016 30.4574 -149.8374 7.777 -174.4559 130.0523 -52.1806 -113.7432 64.0238 179.0635 -1.5251 -0.6429 178.7684 -179.3053 1.8337 0.3987 -178.4623 -103.852 75.7288 17.4678 -162.9513 135.5979 -44.8213 0.3467 179.9898 -179.0687 0.5743 0.1433 -179.6765 178.9864 -0.8334 179.6729 -0.5608 0.0945 179.8608 -179.5171 0.6213 0.067 -179.7946 0.1943 179.8392 -179.448 0.1969 -0.4401 179.915 179.3793 -0.2655 -0.1952 179.7688 -179.9631 0.0009 -0.1285 -179.9769 179.7318 -0.1167 0.1341 179.9898 -179.8298 0.0259 0.0282 -179.8276 179.8765 0.0207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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= 12561 NPrTT= 64023 LenC2= 11308 LenP2D= 36331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.66D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00283 0.00296 0.00523 0.00632 0.00657 0.00720 0.00912 0.01486 0.01489 0.02013 0.02065 0.02073 0.02093 0.02099 0.02101 0.02102 0.02105 0.02107 0.02109 0.02112 0.02114 0.02114 0.02116 0.02119 0.02129 0.02558 0.03519 0.03917 0.04393 0.04796 0.05297 0.05303 0.05566 0.06001 0.06442 0.08042 0.08438 0.09316 0.10025 0.12487 0.12888 0.13459 0.15146 0.15968 0.15992 0.15996 0.15998 0.15999 0.16000 0.16000 0.16013 0.16018 0.16029 0.16549 0.18730 0.19740 0.21890 0.21977 0.21993 0.22008 0.22024 0.22081 0.22443 0.23265 0.23474 0.23842 0.24486 0.24998 0.25923 0.26172 0.28393 0.30187 0.30987 0.31356 0.31839 0.31879 0.32239 0.32401 0.32417 0.32642 0.32765 0.32984 0.34330 0.34530 0.34621 0.34901 0.34960 0.34979 0.34995 0.35015 0.35050 0.35061 0.35426 0.39137 0.41646 0.41717 0.41754 0.42019 0.44324 0.45199 0.45461 0.45490 0.45611 0.45811 0.45891 0.46064 0.46230 0.51490 0.52180 0.80185 RFO step: Lambda=-1.03366330D-07. 1 2 3 0.00227685 0.00000219 0.00000000 0.00000110 0.00000017 0.00000017 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 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 2.79265 1.87334 2.40245 2.61908 2.78738 1.93113 2.93592 2.91690 2.09385 2.09000 2.87519 2.09967 2.90078 2.09054 2.09340 2.67692 2.67900 2.88154 2.09239 2.09039 2.67299 2.07416 2.66799 2.06885 2.67606 2.68248 2.67120 2.07121 2.67509 2.07135 2.07103 2.67326 2.07379 2.66705 2.07352 2.67022 2.07076 2.67569 2.07081 2.07052 1.89027 2.14006 2.07657 2.06577 1.98836 1.89218 1.89379 1.88098 1.91715 1.88897 1.90720 1.86704 1.91542 1.96877 1.89135 1.91378 1.95307 1.93131 1.89608 1.93955 1.87079 1.86955 2.10601 2.09833 2.07830 2.13493 2.13522 2.01289 1.97151 1.91506 1.83534 1.91865 1.93946 1.88027 2.10490 2.09236 2.08576 2.10125 2.07424 2.10717 2.10598 2.10229 2.07485 2.09512 2.09133 2.09667 2.09963 2.09136 2.09218 2.08707 2.09779 2.09825 2.10648 2.08636 2.09034 2.10453 2.08329 2.09521 2.09513 2.09297 2.09508 2.09716 2.09194 2.09406 2.08820 2.09794 2.09704 0.95460 3.09109 -1.11706 0.02208 -3.10177 -3.07613 0.08320 -2.10860 2.02719 0.00932 0.98987 -1.15753 3.10779 -3.08818 1.12070 -1.00160 -0.99419 -3.06849 1.09239 1.05362 -1.02068 3.14020 1.15642 -1.01694 -3.06472 -0.94387 -3.11723 1.11817 -2.99822 1.11161 -0.93618 2.45484 -0.72251 -1.73082 1.37501 0.37874 -2.79862 0.65608 -2.50325 2.82484 -0.33449 -1.42097 1.70287 3.09380 -0.06735 -0.01244 3.10960 -3.09866 0.07729 0.00774 -3.09950 -2.13967 1.01454 0.00573 -3.12325 2.08560 -1.04338 0.00553 3.13423 -3.11658 0.01212 0.00387 -3.13109 3.11045 -0.02451 -3.12905 0.00967 0.00012 3.13884 3.13054 0.00734 0.00134 -3.12186 0.00617 3.13486 -3.12249 0.00620 -0.01085 -3.13954 3.12411 -0.00458 -0.00230 3.14028 -3.14100 0.00157 -0.00063 -3.13571 3.12244 -0.01264 0.00299 -3.14153 -3.13958 -0.00092 -0.00154 -3.14021 3.13353 -0.00513 0.00010 -0.00002 0.00002 0.00004 0.00008 0.00001 0.00002 0.00005 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00004 0.00002 -0.00006 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00003 0.00013 -0.00003 0.00009 0.00001 0.00000 -0.00005 -0.00002 0.00000 -0.00006 0.00008 -0.00003 0.00001 -0.00002 0.00009 -0.00002 0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00022 0.00000 0.00014 -0.00012 -0.00004 0.00002 -0.00005 0.00003 0.00010 -0.00006 -0.00008 -0.00003 -0.00012 0.00009 -0.00002 0.00016 0.00005 -0.00005 0.00011 0.00003 0.00007 -0.00022 -0.00002 0.00002 0.00000 -0.00004 0.00005 0.00000 -0.00007 -0.00021 0.00020 0.00007 0.00007 -0.00008 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00013 -0.00016 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00117 0.00122 0.00132 0.00011 -0.00011 -0.00032 -0.00054 0.00027 0.00037 0.00045 0.00071 0.00081 0.00089 0.00020 0.00024 -0.00001 0.00023 0.00026 0.00002 0.00013 0.00017 -0.00008 0.00032 0.00028 0.00051 0.00030 0.00026 0.00049 0.00031 0.00026 0.00049 0.00012 0.00023 0.00006 0.00017 0.00020 0.00031 -0.00094 -0.00072 -0.00094 -0.00072 -0.00114 -0.00093 0.00018 0.00006 0.00006 -0.00005 -0.00013 -0.00021 -0.00001 -0.00009 0.00124 0.00118 0.00099 0.00092 0.00098 0.00091 -0.00006 -0.00006 0.00005 0.00006 -0.00003 0.00003 0.00004 0.00011 -0.00017 -0.00017 -0.00010 -0.00011 0.00016 0.00021 0.00009 0.00014 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00003 -0.00004 0.00003 0.00003 0.00003 0.00004 -0.00001 -0.00006 -0.00005 -0.00011 0.00006 0.00005 0.00006 0.00004 -0.00007 -0.00006 -0.00002 0.00000 0.00019 -0.00002 0.00009 -0.00003 0.00010 0.00003 0.00000 0.00011 -0.00003 0.00003 -0.00008 -0.00005 -0.00006 -0.00006 0.00006 0.00001 0.00002 -0.00008 0.00006 -0.00012 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00004 0.00003 0.00002 0.00002 0.00002 0.00002 0.00005 0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00005 0.00001 0.00002 -0.00019 0.00013 0.00010 -0.00019 0.00004 -0.00001 -0.00011 0.00020 -0.00013 0.00001 -0.00001 0.00005 0.00021 -0.00006 -0.00006 -0.00012 0.00008 -0.00005 -0.00006 -0.00006 0.00002 0.00008 -0.00002 0.00002 0.00000 0.00002 -0.00011 0.00009 -0.00017 0.00012 -0.00004 -0.00003 0.00012 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00008 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00139 0.00134 0.00134 0.00024 0.00005 -0.00103 -0.00122 -0.00197 -0.00189 -0.00195 -0.00070 -0.00062 -0.00067 -0.00148 -0.00151 -0.00127 -0.00122 -0.00124 -0.00100 -0.00127 -0.00129 -0.00105 0.00039 0.00045 0.00042 0.00024 0.00030 0.00027 0.00019 0.00025 0.00022 0.00060 0.00062 0.00059 0.00061 0.00038 0.00040 -0.00014 0.00005 -0.00019 0.00000 -0.00013 0.00007 -0.00001 0.00036 -0.00003 0.00034 -0.00011 -0.00005 -0.00009 -0.00003 0.00145 0.00131 0.00146 0.00131 0.00153 0.00139 0.00015 0.00019 -0.00022 -0.00018 0.00008 -0.00002 0.00002 -0.00008 -0.00019 -0.00017 -0.00005 -0.00003 0.00018 -0.00009 0.00004 -0.00024 -0.00016 -0.00004 -0.00020 -0.00008 0.00004 -0.00007 0.00015 0.00003 0.00004 -0.00003 0.00002 -0.00005 -0.00003 0.00001 0.00025 0.00029 -0.00003 -0.00005 0.00004 0.00002 0.00002 0.00005 -0.00002 0.00001 0.00024 -0.00007 0.00008 0.00000 0.00022 -0.00001 0.00009 0.00012 -0.00003 -0.00002 -0.00009 -0.00005 -0.00012 0.00003 0.00003 0.00002 0.00000 0.00001 0.00004 -0.00008 -0.00002 -0.00003 0.00001 -0.00001 -0.00009 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00003 -0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00013 0.00024 -0.00031 0.00000 0.00000 -0.00016 0.00022 -0.00002 -0.00005 -0.00009 0.00002 0.00009 0.00003 -0.00008 0.00003 0.00013 -0.00010 0.00005 -0.00003 0.00008 -0.00014 -0.00004 0.00004 0.00000 -0.00002 -0.00007 0.00009 -0.00024 -0.00009 0.00016 0.00004 0.00019 -0.00006 0.00000 -0.00005 0.00006 -0.00002 0.00000 0.00002 0.00011 -0.00017 0.00006 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00005 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00256 0.00256 0.00267 0.00035 -0.00006 -0.00135 -0.00176 -0.00170 -0.00152 -0.00149 0.00001 0.00019 0.00022 -0.00128 -0.00127 -0.00127 -0.00099 -0.00098 -0.00098 -0.00114 -0.00112 -0.00113 0.00071 0.00073 0.00093 0.00055 0.00056 0.00076 0.00049 0.00051 0.00071 0.00072 0.00085 0.00064 0.00078 0.00058 0.00071 -0.00107 -0.00067 -0.00113 -0.00072 -0.00127 -0.00086 0.00017 0.00042 0.00004 0.00029 -0.00023 -0.00025 -0.00010 -0.00012 0.00269 0.00248 0.00244 0.00223 0.00251 0.00230 0.00009 0.00013 -0.00016 -0.00012 0.00005 0.00001 0.00006 0.00003 -0.00036 -0.00034 -0.00015 -0.00013 0.00034 0.00012 0.00013 -0.00009 -0.00014 -0.00002 -0.00019 -0.00006 0.00008 -0.00005 0.00012 -0.00001 0.00007 0.00000 0.00005 -0.00001 -0.00003 -0.00005 0.00020 0.00018 0.00003 -0.00001 0.00010 0.00006 -0.00005 -0.00001 -0.00004 0.00001 2.79289 1.87328 2.40254 2.61908 2.78760 1.93112 2.93600 2.91701 2.09382 2.08998 2.87509 2.09962 2.90066 2.09057 2.09343 2.67694 2.67900 2.88155 2.09244 2.09031 2.67298 2.07413 2.66800 2.06884 2.67597 2.68252 2.67119 2.07121 2.67508 2.07135 2.07103 2.67329 2.07378 2.66709 2.07348 2.67019 2.07076 2.67571 2.07081 2.07052 1.89030 2.14019 2.07681 2.06546 1.98836 1.89219 1.89363 1.88121 1.91713 1.88892 1.90712 1.86706 1.91551 1.96880 1.89127 1.91381 1.95321 1.93121 1.89614 1.93952 1.87087 1.86941 2.10597 2.09837 2.07830 2.13491 2.13516 2.01298 1.97127 1.91497 1.83551 1.91869 1.93965 1.88020 2.10490 2.09231 2.08581 2.10124 2.07424 2.10719 2.10609 2.10212 2.07491 2.09512 2.09135 2.09665 2.09964 2.09137 2.09216 2.08708 2.09780 2.09824 2.10645 2.08639 2.09035 2.10449 2.08329 2.09526 2.09515 2.09299 2.09504 2.09715 2.09197 2.09404 2.08821 2.09790 2.09707 0.95717 3.09365 -1.11440 0.02243 -3.10182 -3.07749 0.08144 -2.11030 2.02567 0.00783 0.98988 -1.15734 3.10801 -3.08946 1.11943 -1.00287 -0.99518 -3.06947 1.09141 1.05248 -1.02181 3.13908 1.15713 -1.01621 -3.06380 -0.94333 -3.11667 1.11893 -2.99773 1.11212 -0.93547 2.45556 -0.72166 -1.73018 1.37579 0.37932 -2.79790 0.65501 -2.50392 2.82371 -0.33522 -1.42224 1.70201 3.09397 -0.06692 -0.01240 3.10989 -3.09890 0.07704 0.00763 -3.09962 -2.13698 1.01702 0.00817 -3.12102 2.08811 -1.04108 0.00562 3.13436 -3.11674 0.01200 0.00391 -3.13109 3.11051 -0.02449 -3.12941 0.00932 -0.00003 3.13870 3.13088 0.00745 0.00147 -3.12196 0.00602 3.13484 -3.12268 0.00614 -0.01077 -3.13959 3.12423 -0.00459 -0.00223 3.14028 -3.14095 0.00156 -0.00066 -3.13576 3.12264 -0.01246 0.00303 -3.14154 -3.13948 -0.00086 -0.00160 -3.14022 3.13349 -0.00513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000015 0.008107 0.002277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.682346e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 5 31 8 8 9 28 5 6 21 22 7 23 8 24 25 10 11 12 26 27 13 29 14 30 16 17 15 32 15 33 34 18 35 19 36 20 37 20 38 39 1.4778 0.9913 1.2713 1.386 1.475 1.0219 1.5536 1.5436 1.108 1.106 1.5215 1.1111 1.535 1.1063 1.1078 1.4166 1.4177 1.5248 1.1072 1.1062 1.4145 1.0976 1.4118 1.0948 1.4161 1.4195 1.4135 1.096 1.4156 1.0961 1.0959 1.4146 1.0974 1.4113 1.0973 1.413 1.0958 1.4159 1.0958 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 8 9 5 5 5 6 6 21 1 1 1 4 4 7 4 4 4 8 8 24 5 5 10 2 2 3 3 3 3 12 12 26 7 7 13 7 7 14 9 9 16 10 10 15 11 11 15 13 13 14 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 9 28 28 6 21 22 21 22 22 4 7 23 7 23 23 8 24 25 24 25 25 10 11 11 3 6 6 12 26 27 26 27 27 13 29 29 14 30 30 16 17 17 15 32 32 15 33 33 14 34 34 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39 108.3045 122.6166 118.9786 118.3597 113.9245 108.4141 108.5061 107.7724 109.8446 108.2299 109.2748 106.9734 109.7457 112.802 108.3666 109.6516 111.9028 110.6559 108.6375 111.1278 107.1882 107.1175 120.6656 120.2253 119.078 122.3223 122.3394 115.3302 112.9594 109.7247 105.1575 109.9305 111.1226 107.7314 120.602 119.8836 119.505 120.3929 118.8453 120.732 120.6635 120.4523 118.8804 120.0415 119.8242 120.1301 120.3 119.8259 119.8731 119.5805 120.1942 120.2211 120.6925 119.5396 119.7677 120.5808 119.364 120.0468 120.0423 119.9184 120.0392 120.1586 119.8595 119.9809 119.6453 120.2029 120.1516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 9 9 28 28 8 8 8 28 28 28 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 1 1 4 4 23 23 4 4 24 24 25 25 5 5 11 11 5 5 10 10 3 3 26 26 27 27 7 7 29 29 7 7 30 30 9 9 17 17 9 9 16 16 10 10 32 32 11 11 33 33 12 12 35 35 12 12 36 36 16 16 37 37 17 17 38 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 7 23 2 6 2 6 12 26 27 12 26 27 1 7 23 1 7 23 1 7 23 8 24 25 8 24 25 8 24 25 10 11 10 11 10 11 2 3 2 3 2 3 13 29 13 29 14 30 14 30 16 17 16 17 16 17 15 32 15 32 15 33 15 33 18 35 18 35 19 36 19 36 14 34 14 34 13 34 13 34 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 54.6946 177.1062 -64.0029 1.2652 -177.7182 -176.2493 4.7672 -120.814 116.1494 0.5342 56.7152 -66.3214 178.0633 -176.94 64.2114 -57.3874 -56.963 -175.8116 62.5896 60.3679 -58.4807 179.9205 66.2578 -58.2662 -175.5957 -54.08 -178.604 64.0664 -171.7856 63.6904 -53.6392 140.6518 -41.397 -99.1688 78.7823 21.6999 -160.3489 37.5908 -143.4259 161.8517 -19.1651 -81.4157 97.5675 177.2619 -3.8587 -0.7126 178.1669 -177.5403 4.4283 0.4433 -177.5881 -122.5941 58.1288 0.328 -178.9491 119.4959 -59.7812 0.3169 179.5781 -178.5668 0.6945 0.2215 -179.3985 178.2154 -1.4046 -179.2812 0.5538 0.0071 179.8421 179.3666 0.4203 0.0767 -178.8696 0.3533 179.6141 -178.9057 0.3551 -0.6215 -179.8821 178.9983 -0.2623 -0.1316 179.9246 -179.9662 0.0899 -0.0362 -179.6632 178.9029 -0.7241 0.1716 -179.9963 -179.8846 -0.0525 -0.0885 -179.9207 179.538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 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3.898477 5.674601 9.681019 9.133010 6.608762 10.266069 8.963837 0.000000 5.160415 3.428254 2.933858 4.737151 4.079697 4.339282 4.366355 3.292261 2.753786 3.670527 5.765332 2.178647 4.688800 6.459929 6.013897 3.435219 1.097260 3.921039 2.178687 3.444737 5.007767 5.747756 3.092281 4.407987 5.289048 3.822064 2.808515 3.392086 2.601044 6.460728 5.373810 4.674072 7.549120 6.861690 4.342531 0.000000 9.969998 7.421026 5.712917 9.055738 8.697214 8.029880 8.482687 6.969174 4.733793 7.263761 9.690093 3.449916 7.446539 9.828981 8.798241 2.179049 3.919686 1.095797 3.440155 2.178902 9.480210 9.928153 7.910428 7.702201 8.663210 4.721816 5.400144 5.626789 6.324812 10.630716 10.294931 6.693014 10.862133 9.157294 2.506018 5.016812 0.000000 6.788937 5.932624 5.128740 6.902377 5.913915 6.594590 5.749650 5.721807 4.730471 4.721089 6.962208 3.449203 5.192529 7.288271 6.514143 3.917406 2.175488 3.439317 1.095827 2.180903 7.298968 7.804723 5.021853 6.405146 7.597193 5.595253 4.965107 5.282051 3.803203 7.800327 7.166145 4.776050 8.327229 7.096663 5.014801 2.506365 4.347099 0.000000 9.088227 7.547862 6.198060 8.806931 8.036602 8.151339 7.720616 7.191520 5.465328 6.482049 8.883551 3.940541 6.615929 8.981382 7.946200 3.443450 3.443301 2.180553 2.182608 1.095671 9.263716 9.686602 7.198933 7.816407 9.022426 5.935841 5.947507 6.170373 5.581865 9.829125 9.488703 5.860428 9.997871 8.296364 4.347894 4.349891 2.512761 2.513857 0.000000 0.4604736 0.2015850 0.1602502 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= 237 237 237 237 237 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 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= 12561 NPrTT= 64023 LenC2= 11111 LenP2D= 35407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.55D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.898896101739 -862.927293643874 -0.028397542135 -863.144895580578 -0.217601936704 -862.410741922524 0.734153658054 -863.200219713056 -0.789477790532 -863.268592380966 -0.068372667910 -863.270288038008 -0.001695657042 -863.270413300633 -0.000125262625 -863.270448648706 -0.000035348073 -863.270425801309 0.000022847396 -863.270429517691 -0.000003716381 -863.270427630977 0.000001886714 -863.270430434302 -0.000002803325 -863.270430531147 -0.000000096846 -863.270430533456 -0.000000002308 -863.270430533553 -0.000000000097 -863.270430533585 -0.000000000032 -863.270430534 17 8.597018250284e+02 -5.013387278047e+03 1.789422667627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. -6.85269462e-01 -8.85097887e-02 -1.16094823e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 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 0.020493997 -0.002970008 0.011644496 -0.007858647 0.025215451 0.064313558 -0.002953469 0.004468727 0.011037987 -0.000229241 0.005414765 -0.001504326 -0.003014499 0.001734564 0.003057326 0.008393418 -0.000178685 -0.010853018 -0.008017475 0.008982097 0.004144007 -0.005549421 -0.020047209 -0.067459152 -0.003805997 0.013764056 -0.000395145 -0.004515776 0.001959223 -0.000014586 0.009010254 0.005900964 0.000106986 -0.002249782 0.011509615 -0.004626801 -0.008504783 -0.006872129 -0.002349426 0.008582175 -0.002358267 -0.001267999 0.000444330 -0.010184774 -0.003330891 -0.002549117 -0.000337550 -0.003661694 0.006053920 0.004766321 0.007388876 -0.005965470 -0.007406518 -0.006172531 0.004268734 -0.003196956 0.009098766 -0.002234176 -0.009900070 0.003902139 -0.001926574 -0.001327209 0.000425378 -0.001236622 -0.003251428 0.001598466 0.002013893 -0.002622697 -0.009243878 -0.002222219 0.002315064 0.001399805 -0.002166578 -0.000512160 0.001400066 0.002936472 -0.003055655 0.001967058 0.005912098 -0.006353592 -0.008023988 0.005678875 -0.001689914 -0.006021242 -0.003646187 0.001396515 0.001212411 0.000665423 0.000945124 0.001112549 -0.001327150 0.009840241 0.005434358 -0.004256772 -0.003062258 -0.000692682 0.004722452 -0.002168313 -0.000684864 0.000477895 -0.005464341 -0.001557954 -0.002362142 0.002703822 -0.005307498 -0.000417071 0.001343286 0.000428652 -0.002938986 -0.003436970 -0.002338864 0.001552315 -0.001218208 0.004011983 -0.001258094 -0.004644924 0.001821674 0.067459152 0.010529405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -863.284025631282 -863.284108053150 -0.000082421868 -863.284107437097 0.000000616053 -863.284109151045 -0.000001713948 -863.284111168994 -0.000002017949 -863.284113651239 -0.000002482245 -863.284112048882 0.000001602357 -863.284115667662 -0.000003618780 -863.284115736705 -0.000000069043 -863.284115737641 -0.000000000936 -863.284115737936 -0.000000000294 -863.284115737971 -0.000000000035 -863.284115738 12 8.588563270724e+02 -4.922863660294e+03 1.744392951862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755930 -18.734899 -14.033515 -10.003564 -9.952908 -9.942033 -9.923756 -9.914348 -9.913837 -9.913729 -9.913523 -9.913107 -9.911742 -9.910765 -9.905571 -9.904624 -9.904260 -9.903933 -9.902186 -9.899148 -0.947824 -0.923924 -0.849385 -0.783364 -0.775386 -0.729316 -0.704981 -0.683374 -0.681356 -0.671669 -0.641985 -0.612290 -0.565953 -0.553956 -0.545136 -0.537380 -0.535025 -0.514223 -0.475799 -0.463352 -0.453619 -0.447201 -0.433893 -0.423127 -0.408916 -0.408625 -0.403108 -0.390435 -0.383487 -0.379749 -0.375672 -0.372001 -0.369137 -0.357953 -0.348179 -0.332691 -0.325389 -0.320925 -0.318175 -0.313764 -0.307946 -0.304467 -0.298528 -0.293801 -0.273361 -0.236904 -0.234251 -0.225510 -0.223105 -0.218405 -0.212285 -0.204831 -0.049065 -0.045641 -0.037881 -0.036163 -0.024854 0.042479 0.054207 0.068705 0.081141 0.091118 0.098755 0.103098 0.105255 0.108600 0.119475 0.125566 0.130423 0.131794 0.136651 0.141558 0.143064 0.149608 0.150356 0.152138 0.163500 0.168488 0.171659 0.178114 0.185985 0.191162 0.195466 0.204880 0.211080 0.220070 0.227401 0.231145 0.239941 0.252461 0.260835 0.263252 0.268994 0.280078 0.280647 0.285831 0.293044 0.295942 0.305277 0.308670 0.331157 0.336664 0.339071 0.340579 0.347831 0.349908 0.353362 0.358207 0.367221 0.370491 0.371516 0.375101 0.379785 0.382537 0.393676 0.396575 0.400987 0.404910 0.408500 0.409280 0.414324 0.426151 0.427404 0.433525 0.447454 0.455964 0.458862 0.472595 0.484500 0.489491 0.496508 0.498466 0.503654 0.519972 0.531752 0.534086 0.551950 0.574521 0.592391 0.592982 0.603729 0.615317 0.619127 0.628712 0.637651 0.651590 0.656173 0.668751 0.681910 0.699966 0.709298 0.712003 0.735561 0.757685 0.782592 0.787485 0.798677 0.821190 0.834208 0.848465 0.892596 0.901633 0.911412 0.921862 0.924188 0.934658 0.941030 0.950151 0.971695 0.994571 1.006554 1.015151 1.033750 1.045664 1.077327 1.081130 1.097510 1.112676 1.116782 1.120664 1.144450 1.157526 1.172511 1.186333 1.212744 1.220718 1.238167 1.270263 1.284596 1.323453 1.362904 1.375123 1.419290 1.456005 1.501091 1.523477 1.726054 1.747670 22.297841 22.320270 22.420632 22.523181 22.528468 22.549166 22.562864 22.593605 22.610295 22.635539 22.650146 22.660324 22.672292 22.676305 22.696249 22.771568 22.790570 31.486602 41.525923 41.576408 29.118205 29.117587 22.045525 15.958139 15.959319 15.957363 15.955566 15.955878 15.954995 15.955975 15.955965 15.956262 15.954687 15.954519 15.955873 15.956103 15.954436 15.956012 15.956973 15.954586 2.440931 2.510720 2.091391 1.514787 1.505604 1.484792 1.596503 1.601832 1.608270 1.605905 1.611446 1.634686 1.521062 1.432219 1.429378 1.463947 1.592139 1.472972 1.113240 1.080230 1.365647 1.271727 1.274213 1.298846 1.273240 1.389842 1.330270 1.409291 1.364996 1.227643 1.316221 1.342195 1.226976 1.324053 1.868937 1.366427 1.095275 1.212621 1.380635 1.211484 1.491868 1.400069 1.477399 1.495934 1.953251 1.407917 1.142875 1.371557 1.344365 1.859346 1.895458 2.191565 1.420322 1.422864 1.448613 1.373475 2.074780 1.368030 1.350370 1.214913 1.603949 1.488062 1.304004 1.255357 1.362151 1.284457 1.254331 1.429328 1.220730 1.255533 1.314912 1.207227 1.245506 1.377701 1.370837 1.258291 1.194545 1.269931 1.326373 1.271704 1.660562 1.452332 1.407342 1.461830 1.333728 1.194459 1.331823 1.255436 1.142296 1.371847 1.304902 1.477155 1.441534 1.316531 1.353272 1.490011 1.399990 1.373037 1.723431 1.371092 1.718056 1.699745 1.638001 1.696774 1.747982 1.815665 1.965545 1.735844 1.706820 1.636949 1.566549 1.548945 2.181820 1.978422 2.034670 1.835286 1.656794 1.924660 1.863208 2.291724 1.725633 1.851671 1.921821 2.029383 1.977692 2.109824 2.349141 1.821219 2.392486 1.973174 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13237 0.85943 0.94459 0.93347 1.18733 1.07569 1.16809 0.44521 0.30225 0.41632 1.13251 0.85920 0.97113 0.85991 1.29058 1.05404 1.03532 0.44675 0.30929 0.32166 1.15920 0.83111 0.82642 0.71311 0.95587 1.05143 1.09478 0.10676 0.28319 0.35017 1.17431 0.81418 0.72748 0.62812 0.89906 0.89784 0.86018 0.17996 0.15251 0.10781 1.17444 0.81397 0.73819 0.63754 0.85842 0.88778 0.80144 0.13301 0.09522 0.07948 1.17424 0.81416 0.72224 0.66907 0.85240 0.93388 0.89733 0.09304 0.22521 0.16995 1.17440 0.81394 0.75787 0.38918 0.92073 0.88562 0.77998 -0.25477 -0.13988 0.16874 1.17458 0.81412 0.79149 0.25569 0.89961 0.79038 0.77826 0.04850 0.08998 0.09751 1.17425 0.81419 0.72657 0.70692 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0.50728 0.24901 0.51388 0.26044 0.50219 0.23136 0.49481 0.20037 0.51659 0.23798 0.51270 0.22363 0.48895 0.17219 0.51613 0.25510 0.51617 0.25995 0.51606 0.25683 0.51605 0.25184 0.51441 0.24532 0.51591 0.25590 0.51558 0.25124 0.51560 0.25284 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 N C 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 -0.464747 -0.280389 -0.372047 -0.441455 -0.219484 -0.551513 0.504179 0.259873 -0.525332 -0.461552 -0.379575 0.483271 -0.235225 -0.226987 -0.243506 -0.440942 -0.364889 -0.217728 -0.226135 -0.242556 0.223738 0.231138 0.222600 0.235597 0.243710 0.225680 0.266454 0.304818 0.245425 0.263663 0.338858 0.228768 0.223872 0.227111 0.232108 0.240276 0.228194 0.233173 0.231558 0.00000 -5.20673429e-01 -6.37650791e-01 -1.22814617e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3234 -1.6207 -3.1216 3.7580 -112.4426 -119.0361 -115.6527 8.2170 -0.7278 -1.4573 3.2678 -3.3256 0.0577 8.2170 -0.7278 -1.4573 -20.0230 -62.2393 -1.1538 18.9688 -24.7476 -41.5635 -28.1594 10.8130 4.4495 20.8053 -5904.3511 -2435.6753 -747.7297 -35.0474 -105.9114 -20.9414 124.4007 -173.1495 89.0088 -1239.2593 -1188.5211 -479.0933 38.3642 -68.6117 12.0650 0 -863.2841157 7.042E-9 2.382E-5 2.4295588,-2.4724815,0.0429227,6.1091668,-0.5411292,-1.0834638 C01 [X(C17H19N1O2)] -0.5206734 -0.6376508 -1.2281462 @ 0.000049082 0.000062639 0.000065062 0.000011370 0.000025522 0.000013433 0.000089262 -0.000029472 0.000010530 -0.000001760 0.000021034 0.000019344 -0.000024990 -0.000058166 -0.000018675 -0.000051959 -0.000014395 0.000012245 -0.000019064 0.000011293 -0.000016841 0.000038235 0.000015971 -0.000051079 -0.000054053 0.000018984 0.000066864 -0.000018624 -0.000021296 0.000004076 -0.000001077 0.000002703 0.000009858 -0.000042471 -0.000024784 -0.000062011 -0.000006623 0.000002466 0.000002548 0.000005834 -0.000008652 0.000001455 -0.000005865 -0.000009329 0.000000577 0.000045278 0.000044179 -0.000011311 0.000026980 0.000033368 0.000054374 0.000000340 -0.000018745 0.000011098 0.000004949 -0.000001754 0.000008232 -0.000021681 -0.000008305 -0.000024657 0.000012296 0.000000726 0.000010453 0.000002109 -0.000001679 0.000008948 0.000013531 -0.000000823 -0.000010016 0.000010561 0.000000879 0.000007067 0.000005787 -0.000000409 -0.000006845 0.000003260 0.000020496 -0.000009225 -0.000007348 -0.000010475 -0.000024506 -0.000036940 -0.000003323 -0.000030504 0.000006722 0.000005331 -0.000005298 0.000000455 -0.000004690 0.000002454 0.000007226 -0.000023837 0.000014598 -0.000004844 -0.000006530 -0.000004738 0.000001527 -0.000008358 0.000000681 0.000000510 -0.000009520 -0.000000306 -0.000003834 0.000005212 -0.000008041 -0.000010360 -0.000005246 -0.000020604 -0.000007048 0.000002834 -0.000008544 -0.000006746 -0.000001952 -0.000002306 -0.000010027 -0.000001896 -0.000008389 250.18739999999985 AuxInfo=1/0/N:20,15,18,19,13,14,16,17,10,11,4,6,9,12,7,5,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1/rA:39OO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s6;s3;s7;s7;s9;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s4;s4;s5;s6;s6;s9;s9;s3;s10;s11;s1;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000288829 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,15,18,19,13,14,16,17,10,11,4,6,9,12,7,5,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1/rA:39OO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s6;s3;s7;s7;s9;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s4;s4;s5;s6;s6;s9;s9;s3;s10;s11;s1;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8568.inp" -scrdir="/scratch/" chk=000288829-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 000288829 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 14 12 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 15.9949146 15.9949146 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 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 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000059 0.089915 0.027738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.478226e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.3302647731 238 556 238 72 72 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 0 250.18739999999985 AuxInfo=1/0/N:20,15,18,19,13,14,16,17,10,11,4,6,9,12,7,5,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1/rA:39OO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s6;s3;s7;s7;s9;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s4;s4;s5;s6;s6;s9;s9;s3;s10;s11;s1;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.474582 0.000000 5.481231 2.328382 0.000000 2.472533 2.925065 3.716491 0.000000 1.477805 3.457039 4.071632 1.553620 0.000000 3.870726 2.461792 2.469332 1.543556 2.596404 0.000000 2.410725 4.547974 4.414922 2.561410 1.521483 3.147175 0.000000 4.452694 1.271324 1.385958 2.550802 3.155662 1.535024 3.891989 0.000000 6.512465 2.865812 1.475017 4.988032 5.184821 3.868614 5.597277 2.510056 0.000000 3.647430 4.731757 3.973815 3.491724 2.553441 3.511267 1.416565 3.911545 5.004175 0.000000 2.830407 5.771971 5.655165 3.304397 2.548787 4.057836 1.417666 5.093345 6.920458 2.443035 0.000000 6.898813 3.977370 2.501105 5.790987 5.600334 4.824752 5.757855 3.598357 1.524844 4.869065 7.103459 0.000000 4.792386 6.043122 4.942459 4.697937 3.855061 4.602014 2.459166 5.106789 5.927594 1.414488 2.825748 5.607904 0.000000 4.198575 6.887090 6.373893 4.558540 3.848124 5.031494 2.455262 6.059630 7.615518 2.820492 1.411840 7.629200 2.444910 0.000000 5.017643 7.006504 6.072542 5.137829 4.364022 5.262726 2.843287 6.068359 7.187028 2.449655 2.452327 6.981321 1.413539 1.415598 0.000000 8.253038 5.298906 3.616195 7.098522 6.929043 6.018614 6.933325 4.862120 2.555978 5.897043 8.220520 1.416108 6.392824 8.584097 7.769218 0.000000 6.179405 4.115934 3.088265 5.577485 5.018446 4.945105 5.121618 3.843222 2.556208 4.202669 6.485970 1.419506 4.986370 7.018420 6.380499 2.441745 0.000000 8.898966 6.429358 4.806332 8.043304 7.644823 7.085993 7.488275 6.003601 3.859166 6.312542 8.735355 2.459997 6.617623 8.959022 8.002477 1.414626 2.823897 0.000000 7.012734 5.490473 4.418385 6.733253 5.961790 6.194870 5.844951 5.207777 3.855974 4.762225 7.121443 2.458735 5.266350 7.466978 6.657622 2.821598 1.411345 2.445538 0.000000 8.351775 6.512653 5.133813 7.887059 7.227425 7.164145 7.009737 6.149965 4.369664 5.814555 8.239435 2.844869 6.101256 8.444033 7.484486 2.449334 2.450430 1.413020 1.415912 0.000000 2.677895 2.606785 4.067968 1.108017 2.174622 2.157394 3.497137 2.720754 5.159952 4.427881 4.244610 6.092388 5.710598 5.567550 6.192695 7.446426 5.909129 8.451755 7.128866 8.316401 0.000000 2.706132 3.956887 4.583268 1.105978 2.174327 2.182842 2.784013 3.500234 5.940232 3.899664 3.029476 6.749718 4.898475 4.236820 5.038927 8.007045 6.556163 8.941285 7.663561 8.791633 1.793768 0.000000 2.127890 2.891715 3.592134 2.176263 1.111096 2.810384 2.164828 2.781276 4.469906 2.657499 3.437356 4.779634 4.062832 4.607338 4.861788 6.147095 4.101244 6.833073 5.065607 6.376049 2.505145 3.083467 0.000000 4.214886 3.340259 2.564460 2.193425 2.848715 1.106268 2.819541 2.191876 4.034745 2.915388 3.638026 4.765754 3.774136 4.357441 4.416125 5.833626 4.875321 6.804548 5.998119 6.877854 3.087178 2.555736 3.153097 0.000000 4.639596 2.898019 3.011180 2.168559 3.532716 1.107779 4.106144 2.142076 4.340692 4.534700 4.816787 5.499215 5.516116 5.751017 6.058222 6.604722 5.823261 7.776786 7.120199 8.003782 2.499032 2.460874 3.829518 1.781127 0.000000 7.465719 3.587764 2.122283 5.728019 6.112071 4.447587 6.486506 3.203062 1.107247 5.878426 7.749005 2.168459 6.692659 8.384769 7.918343 2.630473 3.464314 4.042964 4.626802 4.860690 5.882979 6.604925 5.480962 4.575998 4.692174 0.000000 6.337828 2.336553 2.062180 4.939396 5.152998 4.034367 5.839936 2.513306 1.106187 5.444221 7.197884 2.182773 6.531797 8.051892 7.766124 3.284186 2.876822 4.499683 4.208125 4.873108 4.878435 5.965928 4.342200 4.466107 4.478089 1.787651 0.000000 5.733042 3.229217 1.021908 3.937401 4.262876 2.586985 4.264547 2.082677 2.156838 3.655573 5.387931 2.814856 4.389251 5.911796 5.484291 3.695690 3.399991 4.791715 4.563297 5.154684 4.515927 4.638675 3.960593 2.243299 3.108126 2.567162 2.988119 0.000000 3.991164 4.133675 3.251775 3.644020 2.763621 3.427203 2.181909 3.378936 4.080515 1.097598 3.439917 3.827006 2.175948 3.917835 3.440482 4.898839 3.107955 5.331126 3.746198 4.842494 4.428823 4.311534 2.423236 2.979420 4.497371 5.012594 4.513574 3.068406 0.000000 2.528321 6.028715 6.265252 3.304742 2.736364 4.361780 2.169308 5.497056 7.558849 3.429881 1.094787 7.878052 3.920093 2.184397 3.448269 9.065580 7.272708 9.649095 7.982442 9.159170 4.081541 2.793888 3.766170 4.154009 4.985196 8.385497 7.720666 6.099402 4.337644 0.000000 0.991330 4.231049 5.637471 2.596213 2.021598 4.039021 3.275183 4.470407 6.579838 4.445992 3.770863 7.093864 5.676752 5.160129 5.975911 8.489464 6.434771 9.210877 7.354431 8.711108 2.369394 2.927645 2.408688 4.611823 4.689779 7.513671 6.247741 6.038675 4.628452 3.376779 0.000000 5.745664 6.483339 5.079728 5.540325 4.729970 5.227712 3.449022 5.516338 5.871419 2.178110 3.921717 5.323376 1.096038 3.440464 2.180544 5.897484 4.735529 5.952579 4.799468 5.436401 6.523600 5.836207 4.751083 4.355631 6.129997 6.571196 6.586494 4.450101 2.500190 5.015913 6.591284 0.000000 4.853611 7.841159 7.391243 5.332222 4.723140 5.891561 3.446259 7.027188 8.668932 3.916538 2.175804 8.714224 3.438478 1.096110 2.179695 9.651532 8.113400 10.014722 8.537038 9.495256 6.303324 4.831202 5.567995 5.236289 6.504488 9.411279 9.101733 6.906810 5.013785 2.516594 5.791218 4.347233 0.000000 6.078573 8.023468 6.922433 6.194427 5.459916 6.236357 3.939222 7.036999 7.989522 3.443903 3.445481 7.686753 2.181151 2.183294 1.095940 8.333273 7.114812 8.452831 7.250080 7.937202 7.262529 6.043021 5.937903 5.319210 6.978174 8.660491 8.646190 6.245524 4.345883 4.355607 7.046288 2.514904 2.513185 0.000000 8.934370 5.621825 3.859455 7.529981 7.563232 6.303040 7.604042 5.159315 2.758027 6.619148 8.859158 2.177617 7.092945 9.220106 8.422571 1.097402 3.437163 2.178751 3.918995 3.441844 7.848325 8.400013 6.843761 6.133155 6.724364 2.366231 3.522646 3.898477 5.674601 9.681020 9.133010 6.608762 10.266069 8.963838 0.000000 5.160416 3.428255 2.933858 4.737151 4.079697 4.339282 4.366356 3.292262 2.753786 3.670528 5.765332 2.178647 4.688801 6.459929 6.013898 3.435219 1.097260 3.921039 2.178687 3.444735 5.007767 5.747756 3.092281 4.407987 5.289048 3.822064 2.808515 3.392086 2.601044 6.460729 5.373810 4.674072 7.549120 6.861690 4.342531 0.000000 9.969997 7.421026 5.712916 9.055738 8.697214 8.029880 8.482687 6.969174 4.733792 7.263760 9.690093 3.449916 7.446538 9.828980 8.798241 2.179049 3.919686 1.095796 3.440155 2.178902 9.480209 9.928153 7.910427 7.702200 8.663210 4.721816 5.400144 5.626789 6.324812 10.630716 10.294931 6.693014 10.862132 9.157294 2.506018 5.016812 0.000000 6.788938 5.932625 5.128740 6.902377 5.913916 6.594591 5.749651 5.721807 4.730471 4.721089 6.962208 3.449204 5.192529 7.288270 6.514143 3.917405 2.175488 3.439318 1.095826 2.180903 7.298968 7.804723 5.021853 6.405147 7.597193 5.595253 4.965107 5.282051 3.803203 7.800328 7.166146 4.776050 8.327229 7.096662 5.014801 2.506365 4.347099 0.000000 9.088227 7.547862 6.198060 8.806930 8.036602 8.151339 7.720616 7.191519 5.465327 6.482049 8.883551 3.940541 6.615929 8.981381 7.946200 3.443450 3.443301 2.180553 2.182608 1.095672 9.263715 9.686601 7.198932 7.816407 9.022426 5.935841 5.947506 6.170373 5.581864 9.829124 9.488703 5.860428 9.997871 8.296364 4.347894 4.349891 2.512762 2.513857 0.000000 C17H19NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,15,18,19,13,14,16,17,10,11,4,6,9,12,7,5,8,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1/rA:39OO1NCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s6;s3;s7;s7;s9;s10;s11;s13s14;s12;s12;s16;s17;s18s19;s4;s4;s5;s6;s6;s9;s9;s3;s10;s11;s1;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4604736 0.2015850 0.1602502 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= 12561 NPrTT= 64023 LenC2= 11111 LenP2D= 35407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.55D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.923062045998 -862.884433806108 0.038628239890 -863.133939657992 -0.249505851884 -863.082598853410 0.051340804582 -863.255931584816 -0.173332731406 -863.283239415757 -0.027307830940 -863.284084522438 -0.000845106681 -863.284250204744 -0.000165682306 -863.284267283646 -0.000017078902 -863.284271342863 -0.000004059218 -863.284077083783 0.000194259081 -863.284081843472 -0.000004759690 -863.284081592111 0.000000251362 -863.284081902174 -0.000000310063 -863.284081911563 -0.000000009390 -863.284081912475 -0.000000000911 -863.284081912689 -0.000000000215 -863.284081912728 -0.000000000039 -863.284081913 18 8.588565266264e+02 -4.922863731560e+03 1.744392858248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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= 402652552 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= 790000000 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= 1.20D-14 1.00D-09 XBig12= 3.43D+02 6.37D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 8.13D+01 1.80D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.97D-01 4.72D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.56D-05 5.68D-04. 71 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.95D-08 1.53D-05. 4 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.09D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.41D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 546 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.318 21.354 199.844 -11.666 -7.270 139.467 380.382 51.672 369.884 -39.227 -32.312 268.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4498.900S 2018-04-14T04:22:18.000+02:00 -18.75591 -18.73490 -14.03352 -10.00357 -9.95289 -9.94204 -9.92376 -9.91435 -9.91384 -9.91373 -9.91353 -9.91311 -9.91175 -9.91076 -9.90557 -9.90463 -9.90426 -9.90393 -9.90217 -9.89915 -0.94782 -0.92391 -0.84939 -0.78336 -0.77538 -0.72931 -0.70498 -0.68338 -0.68136 -0.67167 -0.64199 -0.61229 -0.56595 -0.55396 -0.54514 -0.53738 -0.53503 -0.51422 -0.47579 -0.46335 -0.45361 -0.44720 -0.43389 -0.42313 -0.40892 -0.40862 -0.40311 -0.39044 -0.38349 -0.37976 -0.37568 -0.37200 -0.36914 -0.35795 -0.34818 -0.33269 -0.32539 -0.32093 -0.31818 -0.31376 -0.30795 -0.30447 -0.29853 -0.29380 -0.27335 -0.23691 -0.23426 -0.22551 -0.22311 -0.21840 -0.21228 -0.20483 -0.04908 -0.04564 -0.03787 -0.03617 -0.02486 0.04248 0.05420 0.06870 0.08114 0.09112 0.09876 0.10310 0.10525 0.10860 0.11947 0.12557 0.13042 0.13179 0.13665 0.14155 0.14306 0.14960 0.15035 0.15212 0.16349 0.16849 0.17166 0.17809 0.18598 0.19116 0.19547 0.20488 0.21107 0.22007 0.22738 0.23115 0.23995 0.25245 0.26083 0.26324 0.26899 0.28008 0.28064 0.28583 0.29302 0.29594 0.30527 0.30867 0.33116 0.33665 0.33905 0.34058 0.34782 0.34991 0.35336 0.35821 0.36721 0.37049 0.37151 0.37510 0.37980 0.38254 0.39368 0.39660 0.40106 0.40489 0.40852 0.40925 0.41436 0.42612 0.42741 0.43352 0.44747 0.45595 0.45888 0.47259 0.48449 0.48949 0.49650 0.49849 0.50365 0.51996 0.53173 0.53405 0.55194 0.57453 0.59239 0.59298 0.60371 0.61528 0.61910 0.62869 0.63765 0.65156 0.65619 0.66873 0.68190 0.69995 0.70930 0.71199 0.73554 0.75769 0.78257 0.78748 0.79866 0.82121 0.83420 0.84847 0.89259 0.90163 0.91142 0.92186 0.92418 0.93465 0.94102 0.95015 0.97169 0.99455 1.00655 1.01513 1.03373 1.04562 1.07733 1.08113 1.09749 1.11267 1.11677 1.12066 1.14445 1.15752 1.17251 1.18634 1.21275 1.22072 1.23817 1.27025 1.28461 1.32344 1.36289 1.37516 1.41926 1.45600 1.50109 1.52346 1.72605 1.74767 22.29784 22.32027 22.42063 22.52318 22.52847 22.54916 22.56286 22.59361 22.61029 22.63554 22.65015 22.66033 22.67230 22.67630 22.69624 22.77156 22.79057 31.48660 41.52594 41.57641 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 N C 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 -0.464810 -0.280356 -0.371906 -0.441244 -0.219306 -0.551650 0.504037 0.259724 -0.525404 -0.461519 -0.379513 0.483086 -0.235228 -0.227004 -0.243472 -0.440900 -0.364791 -0.217772 -0.226098 -0.242540 0.223668 0.231087 0.222547 0.235624 0.243737 0.225699 0.266517 0.304813 0.245427 0.263664 0.338856 0.228769 0.223877 0.227091 0.232064 0.240293 0.228217 0.233165 0.231551 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 O O N C C C C C C C C C C C C C C C C C -0.125954 -0.280356 -0.067093 0.013512 0.003240 -0.072289 0.504037 0.259724 -0.033188 -0.216092 -0.115849 0.483086 -0.006459 -0.003127 -0.016381 -0.208836 -0.124498 0.010445 0.007067 -0.010989 0.00000 6.46386338e-01 4.72963814e-01 -1.24311558e+00 2.23318473e+02 2.13539158e+01 1.99843533e+02 -1.16663408e+01 -7.26980469e+00 1.39467352e+02 -15.5365 -9.1357 -4.8902 -0.0004 0.0003 0.0005 12.8909 17.6232 27.8012 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 -6.4335 16.1225 27.3375 39.7348 45.1391 49.9191 91.6020 97.5550 179.6524 192.0200 207.1848 224.8847 262.4293 282.5910 304.5164 324.9763 346.9809 380.6921 403.9363 404.5916 423.9511 475.0999 507.6884 547.1252 557.1293 582.5437 592.3732 609.2995 615.9455 618.2979 668.8293 706.0957 707.4623 750.3005 756.7792 770.1496 805.7513 852.5499 855.6826 857.0203 858.7018 919.2786 921.6837 973.0773 978.7846 979.4089 981.6517 989.4359 990.5107 995.9627 998.1017 1001.2868 1016.0168 1025.2932 1026.4324 1049.4294 1080.7554 1086.9006 1101.8044 1152.8794 1162.0482 1171.5054 1173.1500 1184.7074 1186.7594 1198.1351 1216.1864 1223.3600 1232.3549 1236.7199 1302.4436 1318.6631 1321.1952 1336.2568 1343.6157 1356.9479 1381.0861 1387.0073 1399.6456 1439.2778 1441.1628 1442.2958 1447.5719 1469.9760 1483.1153 1485.4044 1488.6095 1594.1421 1595.5500 1611.6957 1614.6950 1615.2970 2958.5028 2986.2546 2987.3724 2991.3998 3045.0283 3047.4249 3059.9218 3113.1059 3116.0571 3120.1995 3125.0291 3134.2186 3137.9801 3146.1641 3153.8651 3164.2389 3165.4507 3545.9753 3555.9698 4.7624 5.0314 4.8321 5.1506 4.5130 4.4624 5.3739 4.4317 4.4812 3.7802 4.0969 3.6622 4.1788 3.2096 2.3528 1.2360 2.9331 3.2474 2.8210 2.8336 3.1753 4.2626 3.1500 3.0424 2.9023 3.6262 2.8724 1.5797 5.6774 6.0986 3.1863 1.7398 1.8058 3.5827 1.9146 1.8576 3.7644 2.0872 2.4370 1.4085 1.2945 1.3996 1.4390 2.2776 1.3944 1.4619 4.7277 4.7862 5.0949 1.4523 1.3769 2.2467 2.4282 2.1864 2.1845 3.3017 1.6903 1.5813 2.8403 1.3527 1.2831 1.0558 1.0546 1.1164 1.1169 1.4351 2.6455 1.6008 1.2426 1.4378 1.1677 1.3484 1.3272 1.3810 1.3977 1.5155 5.0205 5.7478 1.6990 1.7597 1.1480 2.0267 1.2486 1.1947 2.1590 2.3774 1.7899 6.1149 6.0676 6.0759 6.1253 6.0092 1.0843 1.0604 1.0596 1.0619 1.1001 1.1004 1.1029 1.0869 1.0875 1.0869 1.0867 1.0907 1.0924 1.0958 1.0958 1.1014 1.0998 1.0779 1.0659 0.0001 0.0008 0.0021 0.0048 0.0054 0.0066 0.0266 0.0248 0.0852 0.0821 0.1036 0.1091 0.1696 0.1510 0.1285 0.0769 0.2081 0.2773 0.2712 0.2733 0.3363 0.5669 0.4784 0.5366 0.5308 0.7250 0.5939 0.3455 1.2691 1.3737 0.8398 0.5111 0.5325 1.1883 0.6461 0.6492 1.4400 0.8938 1.0513 0.6095 0.5624 0.6969 0.7202 1.2707 0.7871 0.8262 2.6842 2.7607 2.9451 0.8488 0.8082 1.3271 1.4768 1.3542 1.3560 2.1424 1.1632 1.1006 2.0316 1.0593 1.0208 0.8537 0.8552 0.9232 0.9268 1.2138 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