Gaussian 09 GINC-KIMIK2022 CBGUSER 000257474 EM64L-G09RevD.01 23-Feb-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 306.22919999999976 0 1 AuxInfo=1/0/N:21,19,20,17,18,14,15,13,8,11,12,16,10,9,22,7,4,5,6,2,3,1/E:(2,3)(6,7)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:37SO1O1OOO1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s7;s4s8;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5s6s16;s8;s8;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21052.inp" -scrdir="/scratch/" chk=000257474.chk nprocshared=4 mem=7GB #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 000257474 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 7 9 11 36 22 37 22 8 10 11 23 24 12 13 14 15 25 26 16 27 17 28 19 29 20 30 18 22 18 31 32 21 33 21 34 35 1.4574 1.4431 1.7192 1.7283 1.4257 1.0016 1.3775 0.9968 1.2098 1.4871 1.4377 1.5427 1.1185 1.1119 1.3964 1.4007 1.4094 1.406 1.1072 1.105 1.4034 1.101 1.3983 1.0987 1.3953 1.0879 1.3963 1.0968 1.407 1.477 1.3961 1.0908 1.0963 1.3988 1.09 1.3981 1.0906 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 11 22 1 1 8 7 7 7 11 11 23 1 1 12 7 7 14 4 4 4 8 8 25 9 9 16 9 9 17 10 10 19 10 10 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 5 5 6 1 1 1 1 1 1 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 3 7 9 7 9 9 36 37 8 10 10 11 23 24 23 24 24 12 13 13 14 15 15 8 25 26 25 26 26 16 27 27 17 28 28 19 29 29 20 30 30 18 22 22 18 31 31 17 32 32 21 33 33 21 34 34 20 35 35 6 16 16 119.175 105.4229 109.029 109.5337 109.4728 102.9414 110.4873 112.2401 118.0592 121.8496 117.597 113.3775 108.5382 109.7363 108.7011 109.9881 106.234 120.342 119.3549 120.3004 118.5864 121.2981 120.0789 110.3846 102.8612 109.7793 111.5626 113.0333 108.7294 119.4675 121.1149 119.417 120.2021 119.9798 119.8161 119.589 120.3078 120.1001 119.4692 121.1458 119.3776 120.2721 121.5062 118.2216 119.936 120.0305 120.0333 119.82 119.4397 120.7402 120.5062 119.6066 119.8867 120.6745 119.3701 119.9538 119.6788 120.1389 120.1821 119.64 111.3864 128.9736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 7 7 36 36 36 37 37 1 1 1 10 10 10 1 1 8 8 7 7 7 23 23 23 24 24 24 1 1 13 13 1 1 12 12 7 7 15 15 7 7 14 14 9 9 27 27 9 9 28 28 10 10 29 29 10 10 30 30 12 12 22 22 12 12 18 18 13 13 31 31 14 14 33 33 15 15 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 22 22 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 18 18 18 18 21 21 21 21 21 21 21 21 8 10 8 10 8 10 12 13 12 13 12 13 8 25 26 6 16 11 23 24 11 23 24 14 15 14 15 4 25 26 4 25 26 4 25 26 16 27 16 27 17 28 17 28 19 29 19 29 20 30 20 30 18 22 18 22 18 31 18 31 21 33 21 33 21 34 21 34 17 32 17 32 5 6 5 6 16 32 16 32 20 35 20 35 19 35 19 35 11.4313 173.0784 -117.9478 43.6994 125.6634 -72.6894 -165.4785 13.923 -33.4969 145.9046 82.9353 -97.6632 59.3229 178.4666 -65.9313 -0.2732 179.7891 63.7599 -57.1293 -172.8237 -98.6746 140.4363 24.7418 142.1259 -35.6748 -56.1462 126.0531 -107.4919 138.794 15.8933 13.3054 -100.4088 136.6906 129.2299 15.5158 -107.3848 179.9011 0.1919 0.5053 -179.2039 -179.807 -0.3163 -0.4052 179.0855 -177.659 1.7015 0.1693 179.5298 177.1732 -3.8204 -0.595 178.4113 -0.2677 179.7916 179.4465 -0.4942 0.0612 179.9123 -179.4303 0.4208 0.305 -179.9606 -179.0569 0.6776 0.5543 -179.8997 -178.4698 1.0762 -0.072 -179.9702 179.8706 -0.0275 0.4948 -179.4356 -179.4472 0.6224 0.1754 -179.9278 -179.6758 0.2211 -0.3491 179.8313 179.9172 0.0976 -0.0852 179.7343 -179.6286 0.1909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 12256 LenP2D= 38546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.96D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00372 0.00636 0.00828 0.01060 0.01486 0.01735 0.01765 0.01894 0.01982 0.01994 0.02051 0.02062 0.02073 0.02097 0.02098 0.02106 0.02112 0.02121 0.02126 0.02131 0.02136 0.02144 0.02174 0.02268 0.02669 0.04124 0.05087 0.05418 0.05577 0.06078 0.06438 0.08474 0.09707 0.10220 0.12043 0.12688 0.13329 0.13998 0.15623 0.15711 0.15920 0.15992 0.15997 0.16002 0.16007 0.16014 0.16021 0.16108 0.16282 0.17896 0.19355 0.20853 0.21307 0.21879 0.21934 0.22005 0.22570 0.23187 0.23654 0.23841 0.24646 0.24919 0.25195 0.25684 0.26626 0.27223 0.29322 0.31788 0.32157 0.32743 0.33030 0.33523 0.33666 0.34096 0.34114 0.34255 0.34725 0.34752 0.34828 0.35096 0.35170 0.35696 0.37374 0.41434 0.41675 0.41839 0.42071 0.42961 0.43740 0.44904 0.45356 0.45551 0.45780 0.45943 0.46260 0.46546 0.47195 0.48343 0.49170 0.51643 0.57516 0.91375 0.94567 1.06124 RFO step: Lambda=-5.30503298D-07. 1 2 0.00111726 0.00000066 0.00000055 0.00000038 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 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 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 3.10714 3.07688 4.09721 3.60722 2.76037 1.90514 2.64356 1.87938 2.36937 2.82615 2.68355 2.91368 2.10241 2.09716 2.64896 2.66064 2.70519 2.70084 2.08709 2.09587 2.67988 2.06737 2.67627 2.07453 2.65787 2.06926 2.66104 2.06496 2.68230 2.81745 2.66530 2.06805 2.06908 2.68004 2.07036 2.67376 2.06898 2.07013 2.06876 1.87351 1.89729 1.83229 1.85047 1.94093 1.90873 1.90824 1.90195 1.84083 2.04820 1.97084 1.99148 1.83793 1.91438 1.87673 1.86422 2.03784 2.07615 2.16919 2.17500 2.02915 2.07884 1.99229 1.83672 1.94570 1.88884 1.89927 1.89749 2.04719 2.11966 2.11604 2.04705 2.11313 2.12293 2.09556 2.10158 2.08596 2.09874 2.06993 2.11437 2.09884 2.12161 2.06274 2.10182 2.08330 2.09806 2.10221 2.06566 2.11531 2.10096 2.09030 2.09190 2.09886 2.08757 2.09674 2.09302 2.09345 2.09671 2.13371 1.96046 2.18902 -1.23924 2.83051 2.82767 0.61424 0.83403 -1.37940 -2.42950 0.70958 -0.18752 2.95156 1.79474 -1.34937 1.34566 -2.86914 -0.81514 -0.01053 3.13231 1.29471 -0.90695 -2.94558 -2.89931 1.18221 -0.85642 1.89104 -1.27166 -0.23015 2.89034 -1.45596 2.78874 0.72962 0.78638 -1.25211 2.97196 2.80738 0.76889 -1.29023 3.12652 0.01053 -0.01241 -3.12840 -3.12642 0.02805 0.01246 -3.11626 3.08997 -0.03790 -0.02996 3.12535 -3.10882 0.01458 0.01290 3.13630 0.00557 -3.13221 3.12163 -0.01616 -0.00565 3.13648 3.12299 -0.01807 0.02859 -3.12095 -3.12660 0.00705 0.00563 3.14078 -3.11730 0.01785 0.00042 -3.13874 3.13833 -0.00082 0.00528 -3.13502 -3.13259 0.01030 -0.00036 3.13872 3.14069 -0.00341 -0.00986 3.13546 3.13968 0.00182 -0.00736 3.13049 3.14070 -0.00463 0.00002 0.00014 0.00002 -0.00029 -0.00004 -0.00005 0.00000 0.00000 0.00010 0.00003 -0.00007 -0.00005 -0.00001 -0.00003 0.00008 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00003 0.00007 0.00000 0.00003 -0.00009 -0.00014 -0.00003 0.00002 0.00000 -0.00001 -0.00013 0.00006 0.00003 0.00000 0.00007 -0.00003 -0.00002 0.00004 -0.00002 0.00003 -0.00004 0.00001 -0.00017 0.00005 0.00006 0.00008 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00004 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00007 -0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00004 0.00003 -0.00005 0.00003 -0.00008 0.00010 -0.00001 -0.00090 -0.00068 -0.00055 -0.00033 -0.00026 -0.00004 0.00049 0.00050 0.00046 0.00047 0.00005 0.00006 -0.00097 -0.00067 -0.00056 -0.00005 -0.00004 -0.00014 0.00030 0.00015 -0.00063 -0.00020 -0.00035 0.00034 0.00109 0.00069 0.00144 0.00089 0.00073 0.00052 0.00070 0.00053 0.00032 0.00066 0.00049 0.00028 -0.00011 0.00006 -0.00012 0.00005 0.00026 0.00072 0.00027 0.00073 0.00046 0.00053 -0.00031 -0.00024 -0.00040 -0.00031 0.00031 0.00040 -0.00010 -0.00011 -0.00027 -0.00028 -0.00019 -0.00016 -0.00066 -0.00064 0.00012 0.00007 0.00006 0.00001 -0.00014 0.00000 -0.00023 -0.00009 0.00016 0.00012 0.00017 0.00013 -0.00048 -0.00047 -0.00048 -0.00048 -0.00001 0.00003 -0.00004 0.00000 0.00006 -0.00014 0.00011 -0.00009 -0.00005 0.00015 -0.00019 0.00001 3.10723 3.07717 4.09810 3.60619 2.76027 1.90511 2.64359 1.87939 2.36949 2.82631 2.68331 2.91354 2.10239 2.09709 2.64914 2.66061 2.70523 2.70087 2.08713 2.09584 2.67982 2.06737 2.67635 2.07458 2.65787 2.06927 2.66109 2.06497 2.68238 2.81728 2.66523 2.06804 2.06909 2.68008 2.07038 2.67376 2.06899 2.07014 2.06856 1.87363 1.89774 1.83199 1.85034 1.94097 1.90827 1.90806 1.90187 1.84048 2.04824 1.97060 1.99163 1.83811 1.91412 1.87699 1.86419 2.03764 2.07643 2.16911 2.17530 2.02888 2.07883 1.99190 1.83685 1.94567 1.88918 1.89920 1.89754 2.04722 2.11946 2.11621 2.04710 2.11301 2.12299 2.09552 2.10160 2.08598 2.09879 2.06983 2.11441 2.09882 2.12160 2.06276 2.10181 2.08329 2.09809 2.10223 2.06562 2.11533 2.10098 2.09033 2.09184 2.09880 2.08759 2.09678 2.09304 2.09340 2.09673 2.13362 1.96055 2.18901 -1.24014 2.82983 2.82712 0.61390 0.83377 -1.37944 -2.42901 0.71008 -0.18707 2.95202 1.79479 -1.34931 1.34469 -2.86981 -0.81570 -0.01058 3.13226 1.29457 -0.90666 -2.94544 -2.89994 1.18201 -0.85677 1.89138 -1.27056 -0.22946 2.89178 -1.45506 2.78947 0.73014 0.78708 -1.25158 2.97228 2.80804 0.76939 -1.28994 3.12642 0.01059 -0.01252 -3.12835 -3.12616 0.02877 0.01272 -3.11553 3.09044 -0.03737 -0.03026 3.12511 -3.10922 0.01427 0.01321 3.13670 0.00548 -3.13232 3.12136 -0.01644 -0.00585 3.13631 3.12232 -0.01870 0.02871 -3.12088 -3.12654 0.00706 0.00549 3.14078 -3.11753 0.01776 0.00058 -3.13861 3.13850 -0.00069 0.00480 -3.13549 -3.13307 0.00982 -0.00037 3.13875 3.14065 -0.00341 -0.00981 3.13532 3.13979 0.00173 -0.00741 3.13064 3.14052 -0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000039 0.004960 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.073559e-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 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 7 9 11 36 22 37 22 8 10 11 23 24 12 13 14 15 25 26 16 27 17 28 19 29 20 30 18 22 18 31 32 21 33 21 34 35 1.6442 1.6282 2.1681 1.9089 1.4607 1.0082 1.3989 0.9945 1.2538 1.4955 1.4201 1.5419 1.1125 1.1098 1.4018 1.4079 1.4315 1.4292 1.1044 1.1091 1.4181 1.094 1.4162 1.0978 1.4065 1.095 1.4082 1.0927 1.4194 1.4909 1.4104 1.0944 1.0949 1.4182 1.0956 1.4149 1.0949 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 7 11 22 1 1 8 7 7 7 11 11 23 1 1 12 7 7 14 4 4 4 8 8 25 9 9 16 9 9 17 10 10 19 10 10 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 5 5 6 1 1 1 1 1 1 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 3 7 9 7 9 9 36 37 8 10 10 11 23 24 23 24 24 12 13 13 14 15 15 8 25 26 25 26 26 16 27 27 17 28 28 19 29 29 20 30 30 18 22 22 18 31 31 17 32 32 21 33 33 21 34 34 20 35 35 6 16 16 118.5311 107.3442 108.7069 104.9827 106.024 111.2072 109.362 109.334 108.9738 105.4716 117.3534 112.9206 114.1032 105.3059 109.6859 107.5289 106.812 116.7594 118.9548 124.2856 124.6185 116.2617 119.109 114.1501 105.2361 111.4802 108.2226 108.8199 108.7183 117.2956 121.4476 121.2401 117.2873 121.0734 121.635 120.0665 120.4119 119.5169 120.2491 118.5982 121.1443 120.2544 121.5592 118.1861 120.4256 119.3642 120.2102 120.4478 118.3537 121.1984 120.376 119.7651 119.8573 120.256 119.6089 120.1341 119.921 119.9461 120.1326 122.2523 112.3258 125.4218 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 9 9 2 2 3 3 7 7 36 36 36 37 37 1 1 1 10 10 10 1 1 8 8 7 7 7 23 23 23 24 24 24 1 1 13 13 1 1 12 12 7 7 15 15 7 7 14 14 9 9 27 27 9 9 28 28 10 10 29 29 10 10 30 30 12 12 22 22 12 12 18 18 13 13 31 31 14 14 33 33 15 15 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 22 22 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 18 18 18 18 21 21 21 21 21 21 21 8 10 8 10 8 10 12 13 12 13 12 13 8 25 26 6 16 11 23 24 11 23 24 14 15 14 15 4 25 26 4 25 26 4 25 26 16 27 16 27 17 28 17 28 19 29 19 29 20 30 20 30 18 22 18 22 18 31 18 31 21 33 21 33 21 34 21 34 17 32 17 32 5 6 5 6 16 32 16 32 20 35 20 35 19 35 19 -71.0032 162.1763 162.0137 35.1931 47.7865 -79.034 -139.2001 40.6559 -10.7442 169.1117 102.8311 -77.313 77.1006 -164.3894 -46.7041 -0.6035 179.468 74.1816 -51.9646 -168.7693 -166.1183 67.7355 -49.0692 108.3484 -72.8606 -13.1865 165.6045 -83.4202 159.7832 41.8043 45.0562 -71.7403 170.2807 160.851 44.0544 -73.9245 179.1367 0.6032 -0.7108 -179.2442 -179.1305 1.6072 0.7138 -178.5485 177.0425 -2.1716 -1.7165 179.0694 -178.1222 0.8354 0.739 179.6966 0.3194 -179.4626 178.8561 -0.9259 -0.3239 179.7069 178.9339 -1.0353 1.6379 -178.8172 -179.1409 0.404 0.3224 179.9535 -178.6083 1.0228 0.024 -179.8364 179.8133 -0.0471 0.3024 -179.6233 -179.484 0.5903 -0.0209 179.8355 179.948 -0.1955 -0.5651 179.6488 179.8904 0.1043 -0.4217 179.364 179.9491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.22919999999976 AuxInfo=1/0/N:21,19,20,17,18,14,15,13,8,11,12,16,10,9,22,7,4,5,6,2,3,1/E:(2,3)(6,7)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:37SO1O1OOO1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s7;s4s8;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5s6s16;s8;s8;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457358 0.000000 1.443063 2.501344 0.000000 3.627563 2.808967 4.277018 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0.000000 2.831645 4.043738 3.017227 5.132677 2.765892 3.705964 4.222212 4.643837 1.401768 4.233048 5.528615 0.000000 2.868499 3.279160 4.122433 3.221820 5.066725 5.142835 3.987331 3.690026 1.407948 4.690227 4.014543 2.484114 0.000000 3.899975 5.308853 4.151744 5.303945 5.893293 7.062988 2.525008 2.938440 4.226907 1.431526 4.463454 4.408011 4.956561 0.000000 3.369257 4.625599 2.901395 5.631283 6.276034 7.995056 2.419786 3.769728 4.595155 1.429221 4.906891 4.797899 5.685303 2.466283 0.000000 4.155220 5.204591 4.424229 5.938780 2.400918 2.441688 5.420862 5.582389 2.408170 5.401228 6.437484 1.418133 2.846912 5.297320 6.070838 0.000000 4.179260 4.641358 5.231352 4.413294 4.857071 4.306853 5.241084 4.826578 2.411697 5.761716 5.210090 2.848672 1.416222 5.756288 6.785307 2.456219 0.000000 4.684833 5.444093 5.352718 5.639844 3.705222 2.897186 5.844382 5.656178 2.776193 6.062979 6.300313 2.460530 2.453177 5.905281 6.949571 1.419412 1.410419 0.000000 4.990739 6.493508 4.856909 6.702311 5.976062 7.311822 3.788082 4.333781 5.257386 2.458645 5.847677 5.117108 6.112980 1.406485 2.831875 5.904782 6.776332 6.684860 0.000000 4.584003 5.947138 3.839004 6.963779 6.333334 8.194363 3.722102 4.936163 5.546214 2.460347 6.195648 5.440875 6.706311 2.835247 1.408163 6.589419 7.655483 7.605848 2.452569 0.000000 5.276293 6.768381 4.728212 7.427785 6.191898 7.875167 4.258118 5.166865 5.839037 2.841099 6.595425 5.590588 6.898356 2.450890 2.447990 6.520153 7.658479 7.493286 1.418215 1.414895 0.000000 5.366838 6.513069 5.278690 7.409655 1.398913 1.253817 6.582441 6.862360 3.795195 6.315041 7.836075 2.539127 4.337039 6.063637 6.806770 1.490928 3.802289 2.497349 6.365115 7.056204 6.853220 0.000000 3.117276 3.856145 4.424721 2.687510 6.472937 6.966073 2.198488 1.112545 3.067431 2.902396 2.184208 4.050644 2.954478 2.966594 4.278030 4.780795 3.906416 4.718060 4.341224 5.319802 5.350797 6.073116 0.000000 3.983996 4.635085 5.050800 3.417697 7.742879 8.495793 2.084332 1.109771 4.572383 2.631724 2.153979 5.476548 4.671757 2.767659 3.904497 6.360404 5.689519 6.450159 4.050736 4.901640 4.964219 7.549108 1.784254 0.000000 4.566071 4.411193 6.035438 2.049741 8.909931 9.317169 3.436443 2.159195 5.045291 4.584565 1.104443 6.297443 4.586731 4.976215 5.757234 7.058132 5.603414 6.757021 6.334777 6.967763 7.218182 8.456844 2.574067 2.357887 0.000000 3.782208 3.444311 5.056367 2.133133 8.787588 9.596592 2.646572 2.170412 4.913998 3.950323 1.109087 6.160240 4.867732 4.817058 4.783843 7.207275 6.151227 7.199868 6.128973 6.110047 6.686868 8.576378 3.088707 2.568451 1.798906 0.000000 2.935122 4.302684 2.513425 5.760147 2.432228 4.038703 4.288738 5.018866 2.182191 4.045935 6.009147 1.094006 3.470514 4.307384 4.298487 2.194810 3.942486 3.459056 4.799724 4.775811 5.014296 2.786108 4.600723 5.779130 6.861383 6.495246 0.000000 2.989389 2.947841 4.488640 2.244799 6.133230 6.223245 3.846947 3.315078 2.187006 4.825094 3.244609 3.470400 1.097796 5.221677 5.879985 3.944414 2.200401 3.456845 6.505687 7.036981 7.313321 5.434708 2.732476 4.328077 3.758216 4.115313 4.365125 0.000000 4.161012 5.458442 4.746168 4.967447 6.069663 6.883665 2.801867 2.632453 4.146405 2.198934 4.147550 4.446134 4.582926 1.095006 3.463739 5.134816 5.252074 5.499581 2.166749 3.930180 3.439297 5.994342 2.369816 2.390142 4.471637 4.709691 4.601006 4.797903 0.000000 3.220442 4.193172 2.626685 5.538667 6.729850 8.508987 2.599708 4.069177 4.781667 2.175280 4.921556 5.112614 5.880559 3.449653 1.092730 6.478891 7.092782 7.347303 3.924323 2.183723 3.445218 7.280594 4.713472 4.345267 5.868825 4.611175 4.593846 5.977637 4.359836 0.000000 5.041518 5.278335 6.221241 4.600282 5.833111 4.970520 5.957642 5.317937 3.407850 6.586722 5.491252 3.943034 2.173313 6.535613 7.694355 3.448278 1.094363 2.177204 7.603436 8.606118 8.572691 4.673802 4.374573 6.132140 5.705052 6.489990 5.036838 2.528783 5.907691 7.994619 0.000000 5.779226 6.505238 6.397902 6.576479 4.040539 2.554332 6.887276 6.621748 3.870826 7.051165 7.254436 3.439902 3.452213 6.767332 7.947925 2.165574 2.188149 1.094910 7.454283 8.521924 8.302987 2.666763 5.628501 7.357716 7.622472 8.196117 4.349430 4.374695 6.297559 8.391027 2.528259 0.000000 5.874253 7.386964 5.813783 7.376118 6.218134 7.336377 4.686993 4.989439 5.877214 3.451291 6.516470 5.637793 6.611732 2.169906 3.927442 6.203965 7.091002 6.906566 1.095589 3.444236 2.181450 6.531142 4.838810 4.603342 6.869456 6.898271 5.400337 7.051021 2.489883 5.019871 7.854833 7.552948 0.000000 5.248100 6.514276 4.249146 7.788774 6.813743 8.834056 4.588053 5.895134 6.325576 3.450346 7.059368 6.147617 7.558400 3.930096 2.169127 7.321328 8.526746 8.424521 3.445963 1.094858 2.180832 7.684811 6.335063 5.887854 7.877823 6.864053 5.358440 7.899129 5.025009 2.514374 9.509734 9.339404 4.350219 0.000000 6.300487 7.811277 5.623038 8.517322 6.582873 8.306083 5.353230 6.236847 6.780266 3.936544 7.676183 6.385093 7.861826 3.440839 3.440048 7.213755 8.534147 8.246455 2.182306 2.181320 1.095467 7.355047 6.382126 5.979915 8.268654 7.760715 5.736025 8.335080 4.339055 4.352485 9.458364 8.985381 2.510487 2.514474 0.000000 2.698158 1.762528 4.228183 1.008157 7.577724 8.188133 3.122763 2.858493 3.444030 4.491151 2.031392 4.823118 3.188850 5.387099 5.305946 5.768245 4.507494 5.636044 6.740691 6.676029 7.299267 7.213850 3.129208 3.858336 2.888016 2.338430 5.344441 2.347755 5.236710 5.058474 4.848792 6.633184 7.516434 7.407915 8.388774 0.000000 6.319233 7.603384 5.722591 8.877214 0.994527 2.400394 7.472186 8.042176 5.157379 6.910471 9.156625 3.757874 6.015099 6.656039 7.046785 3.261302 5.697182 4.449943 6.582396 6.956104 6.729714 1.966535 7.401749 8.639825 9.868196 9.762600 3.390415 7.092555 6.847218 7.525532 6.618930 4.594046 6.727082 7.361671 6.982041 8.571662 0.000000 0.3006690 0.2103071 0.1526922 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 12145 LenP2D= 37874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.18D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1407.25637276299 -1406.61783064316 0.638542119827 -1407.57285226142 -0.955021618267 -1407.89333512688 -0.320482865459 -1407.90155490211 -0.008219775229 -1407.93770187791 -0.036146975802 -1407.93993082529 -0.002228947374 -1407.94043458790 -0.000503762607 -1407.94050520808 -0.000070620184 -1407.94050919068 -0.000003982605 -1407.94051941108 -0.000010220398 -1407.94051835666 0.000001054418 -1407.94051998608 -0.000001629414 -1407.94052005790 -0.000000071818 -1407.94052010814 -0.000000050239 -1407.94052011024 -0.000000002108 -1407.94052011056 -0.000000000321 -1407.94052011059 -0.000000000030 -1407.94052011063 -0.000000000035 -1407.94052011 19 1.404160909782e+03 -7.357492395408e+03 2.518839859081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13785605e+00 -1.36372509e+00 -1.00468128e+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 16 8 8 8 8 8 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 -0.041182756 -0.056597509 -0.094708225 0.028909279 0.167774992 -0.022445358 0.054091151 -0.081850521 0.162377744 -0.001106229 0.031480567 0.008690796 0.023559437 -0.013069546 0.011384093 -0.068812122 -0.006949448 -0.012971545 0.026166727 -0.022543323 -0.043511286 -0.007247434 0.005754917 -0.006791415 -0.059159237 -0.008260248 -0.008156307 -0.008345694 0.012186575 0.005567041 0.008668858 0.002849606 -0.005138675 0.011873033 -0.013269059 0.008151702 0.007682465 0.016538435 -0.006773102 -0.000609253 0.003571096 -0.002991791 0.004179559 0.001558276 0.013363445 -0.004206775 0.002071088 -0.002275713 -0.004916892 0.005649541 -0.003157552 -0.010907967 -0.003520387 -0.001335961 0.000533701 -0.003593525 -0.010481698 0.000697639 -0.008088958 0.006377742 0.000198526 -0.011198152 0.000534485 0.045957728 0.003526943 0.009141980 0.007503674 -0.003750899 0.001882235 -0.006156288 -0.002639179 0.007829050 -0.002547788 -0.005485334 0.000369876 -0.001694383 -0.009655733 -0.000266009 -0.003336126 0.003656082 -0.001213026 0.000543857 -0.002044913 0.001447165 -0.002030808 0.003202322 -0.003206611 -0.000466385 0.000021630 -0.004199945 -0.000676498 0.001982432 -0.000827682 0.000894693 -0.001104145 0.000834002 -0.000656804 -0.001419747 -0.003682518 0.000833254 -0.001879478 0.002797231 0.000044269 -0.005227819 -0.000670254 0.003191635 -0.004721381 -0.003270835 -0.001470050 0.005044800 -0.002673080 0.167774992 0.029673444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1408.02662284755 -1408.02665631672 -0.000033469165 -1408.02663350427 0.000022812450 -1408.02665760660 -0.000024102327 -1408.02665898866 -0.000001382069 -1408.02665902463 -0.000000035962 -1408.02665904833 -0.000000023703 -1408.02665904907 -0.000000000735 -1408.02665904910 -0.000000000030 -1408.02665904919 -0.000000000099 -1408.02665904916 0.000000000031 -1408.02665905 11 1.402178402383e+03 -7.223559052916e+03 2.453908203485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.284275 -18.826910 -18.782551 -18.781095 -18.779135 -18.746419 -14.052365 -10.056586 -9.976478 -9.961813 -9.959555 -9.951865 -9.949029 -9.949022 -9.948399 -9.946108 -9.944616 -9.931228 -9.929979 -9.929314 -9.925258 -9.924491 -7.876717 -5.897301 -5.895036 -5.892354 -1.033227 -0.975017 -0.952757 -0.917877 -0.888076 -0.862635 -0.825202 -0.785473 -0.739120 -0.724662 -0.705102 -0.696344 -0.657607 -0.640960 -0.632403 -0.584951 -0.580112 -0.561088 -0.548210 -0.532922 -0.506542 -0.488498 -0.468945 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4.030131 3.495951 3.357962 3.894559 4.835897 4.681838 5.149877 4.809640 13.879936 13.809357 13.878704 29.756737 57.409740 57.409266 57.405416 57.409398 57.408020 57.407871 57.405444 57.402796 57.382603 57.390594 57.392988 57.397083 57.398205 57.381887 57.382416 80.065422 105.854448 105.853441 105.851171 105.848713 105.841673 495.407377 1.402178402383D+03 PT15601.200S 2018-02-23T04:04:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O 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 1.100452 -0.594633 -0.516442 -0.449919 -0.443641 -0.213790 -0.603770 -0.383752 -0.027139 0.515198 -0.310176 -0.300697 -0.260141 -0.385675 -0.379966 0.277173 -0.185455 -0.361949 -0.210372 -0.223517 -0.249973 0.119088 0.259261 0.233861 0.219408 0.211975 0.318123 0.284568 0.245522 0.313624 0.251466 0.280237 0.232476 0.234615 0.235530 0.376139 0.392292 0.00000 -18.74642 -14.05236 -10.05659 -9.97648 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22.62599 22.65992 22.67760 22.74670 22.75297 31.52967 41.41419 41.44418 41.44592 41.51964 41.52525 191.65204 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 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0.91617 0.89290 0.20507 0.00071 0.12911 1.17441 0.81415 0.75703 0.52574 0.79559 0.92397 0.88823 0.19750 0.02917 0.11001 1.17444 0.81414 0.75947 0.53996 0.77823 0.94455 0.86920 0.16798 0.14504 0.03821 1.17463 0.81387 0.80738 0.22925 0.87322 0.82687 0.74370 0.11874 0.13565 0.15429 0.50853 0.25431 0.50637 0.24994 0.51502 0.27551 0.51030 0.27643 0.49986 0.16880 0.49818 0.16724 0.51660 0.23500 0.51012 0.21244 0.51274 0.23576 0.50863 0.21076 0.51507 0.25305 0.51468 0.24649 0.51489 0.24888 0.45970 0.15979 0.47054 0.13730 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 S O O O O O 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 0.898543 -0.542859 -0.510420 -0.477719 -0.431834 -0.241142 -0.245731 -0.421679 -0.077348 0.285126 -0.339369 -0.328190 -0.248316 -0.309834 -0.272588 0.267846 -0.221958 -0.341169 -0.223799 -0.215789 -0.231222 0.122402 0.237161 0.243697 0.209468 0.213268 0.331334 0.334582 0.248396 0.277433 0.251503 0.280602 0.231879 0.238828 0.236226 0.380508 0.392163 0.00000 -2.44905322e-01 -1.49632885e+00 -1.76961597e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6225 -3.8033 -4.4979 5.9232 -140.9090 -129.8147 -136.2434 -8.1094 -7.8183 -6.8423 -5.2533 5.8410 -0.5877 -8.1094 -7.8183 -6.8423 10.5589 -142.9786 -45.7094 -57.1556 -8.0840 6.9674 -30.1475 -21.3217 -6.7688 5.7775 -5601.6222 -3326.6554 -1219.5876 65.4250 298.8402 -55.5564 -26.5545 254.3239 -51.9519 -1218.8551 -986.8398 -739.4400 -183.9067 81.2333 55.2811 0 -1408.026659 4.689E-9 6.241E-5 -3.9057012,4.3426275,-0.4369262,-6.0291146,-5.8127442,-5.0871055 C01 [X(C15H15N1O5S1)] -0.2449053 -1.4963288 -1.769616 @ -0.000327917 0.000171489 -0.000157876 0.000037373 -0.000009814 0.000057298 0.000026756 -0.000103898 0.000087699 -0.000036161 0.000007366 0.000042087 0.000016366 -0.000010258 0.000000802 -0.000096124 0.000000889 -0.000034502 -0.000013418 -0.000047690 0.000054424 0.000024600 -0.000016339 -0.000058494 0.000374758 0.000022700 0.000038683 0.000031791 0.000073479 -0.000071728 0.000010138 0.000026263 0.000001469 -0.000098261 -0.000073545 0.000005751 -0.000015247 -0.000015988 0.000007823 -0.000000032 -0.000005782 0.000035952 -0.000013856 -0.000003247 0.000007664 -0.000005079 -0.000052960 0.000027149 -0.000069754 -0.000024757 0.000002612 0.000034475 0.000055189 -0.000027899 -0.000006949 -0.000001008 -0.000002562 0.000014247 -0.000019475 0.000012070 0.000008492 0.000004939 -0.000005505 0.000121914 0.000021746 0.000055823 0.000006499 0.000023648 -0.000002171 -0.000051136 -0.000004150 0.000003178 0.000016307 0.000007177 0.000000566 -0.000011949 -0.000011277 0.000000073 0.000020372 0.000017816 0.000006019 0.000025350 0.000002790 -0.000006496 -0.000007868 0.000020689 -0.000011901 -0.000003571 0.000021512 0.000002738 -0.000002484 0.000003088 0.000011004 -0.000004845 -0.000005731 0.000007982 -0.000001874 -0.000004231 -0.000006691 0.000001869 0.000000070 -0.000000967 -0.000007332 -0.000002597 -0.000007542 0.000008300 -0.000074206 -0.000070098 -0.000005750 0.000006100 -0.000004434 306.22919999999976 AuxInfo=1/0/N:21,19,20,14,15,8,11,10,7,4;17,18,13,12,16,9,22,5,6,2,3,1/E:(2,3)(4,5);(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3/rA:37S3O1O1OOO1N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s1;s7;s4s8;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5s6s16;s8;s8;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000257474 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.22919999999976 0 1 AuxInfo=1/0/N:21,19,20,14,15,8,11,10,7,4;17,18,13,12,16,9,22,5,6,2,3,1/E:(2,3)(4,5);(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3/rA:37S3O1O1OOO1N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s1;s7;s4s8;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5s6s16;s8;s8;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31349.inp" -scrdir="/scratch/" chk=000257474-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 000257474 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000377 0.000080 0.091911 0.028460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.041235e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1959.4457758656 258 600 258 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 306.22919999999976 AuxInfo=1/0/N:21,19,20,14,15,8,11,10,7,4;17,18,13,12,16,9,22,5,6,2,3,1/E:(2,3)(4,5);(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3/rA:37S3O1O1OOO1N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s1;s7;s4s8;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5s6s16;s8;s8;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644229 0.000000 1.628216 2.812826 0.000000 3.309770 2.709232 4.908201 0.000000 5.345340 6.630077 4.840805 7.888523 0.000000 6.533091 7.604140 6.524157 8.308965 2.324012 0.000000 2.168149 3.087046 3.029401 3.265276 6.541417 7.700294 0.000000 3.007660 3.592579 4.261842 2.520697 7.101242 7.843770 1.495534 0.000000 1.908860 2.891454 2.830321 3.743903 4.166730 4.848650 3.367327 3.601870 0.000000 2.891393 4.201226 3.104372 4.615930 6.066159 7.440665 1.420075 2.490961 3.820303 0.000000 3.532509 3.377523 4.985468 1.460723 8.182330 8.786040 2.531801 1.541853 4.255934 3.826179 0.000000 2.831645 4.043738 3.017227 5.132677 2.765892 3.705963 4.222213 4.643838 1.401769 4.233048 5.528616 0.000000 2.868498 3.279160 4.122433 3.221820 5.066726 5.142836 3.987331 3.690025 1.407948 4.690227 4.014543 2.484115 0.000000 3.899975 5.308853 4.151744 5.303945 5.893293 7.062987 2.525008 2.938440 4.226906 1.431526 4.463454 4.408011 4.956561 0.000000 3.369258 4.625599 2.901395 5.631283 6.276034 7.995056 2.419786 3.769728 4.595155 1.429220 4.906891 4.797899 5.685303 2.466283 0.000000 4.155220 5.204591 4.424229 5.938780 2.400918 2.441688 5.420863 5.582389 2.408170 5.401229 6.437484 1.418133 2.846913 5.297319 6.070838 0.000000 4.179259 4.641358 5.231351 4.413293 4.857071 4.306853 5.241084 4.826577 2.411697 5.761716 5.210090 2.848672 1.416222 5.756288 6.785306 2.456219 0.000000 4.684833 5.444093 5.352717 5.639844 3.705222 2.897185 5.844382 5.656177 2.776193 6.062979 6.300313 2.460529 2.453177 5.905281 6.949571 1.419411 1.410419 0.000000 4.990739 6.493508 4.856909 6.702310 5.976062 7.311822 3.788083 4.333782 5.257386 2.458645 5.847678 5.117109 6.112981 1.406485 2.831875 5.904782 6.776332 6.684860 0.000000 4.584003 5.947138 3.839004 6.963779 6.333334 8.194363 3.722102 4.936163 5.546214 2.460346 6.195648 5.440875 6.706311 2.835247 1.408163 6.589419 7.655483 7.605848 2.452569 0.000000 5.276294 6.768381 4.728213 7.427785 6.191898 7.875167 4.258119 5.166866 5.839037 2.841099 6.595426 5.590588 6.898357 2.450891 2.447991 6.520153 7.658479 7.493286 1.418216 1.414895 0.000000 5.366838 6.513068 5.278690 7.409655 1.398913 1.253816 6.582441 6.862360 3.795196 6.315041 7.836075 2.539126 4.337040 6.063636 6.806770 1.490927 3.802289 2.497348 6.365115 7.056204 6.853221 0.000000 3.117276 3.856145 4.424721 2.687509 6.472938 6.966073 2.198489 1.112545 3.067431 2.902397 2.184208 4.050645 2.954478 2.966594 4.278031 4.780795 3.906416 4.718060 4.341225 5.319802 5.350798 6.073116 0.000000 3.983996 4.635085 5.050799 3.417697 7.742879 8.495792 2.084332 1.109771 4.572382 2.631724 2.153979 5.476548 4.671756 2.767659 3.904496 6.360403 5.689519 6.450159 4.050735 4.901640 4.964219 7.549107 1.784254 0.000000 4.566071 4.411193 6.035438 2.049741 8.909931 9.317169 3.436443 2.159195 5.045290 4.584565 1.104442 6.297444 4.586730 4.976215 5.757234 7.058132 5.603414 6.757021 6.334777 6.967763 7.218183 8.456844 2.574067 2.357888 0.000000 3.782208 3.444311 5.056367 2.133133 8.787588 9.596592 2.646571 2.170412 4.913998 3.950324 1.109086 6.160241 4.867731 4.817058 4.783843 7.207275 6.151227 7.199868 6.128973 6.110047 6.686868 8.576377 3.088707 2.568451 1.798905 0.000000 2.935121 4.302684 2.513425 5.760146 2.432229 4.038703 4.288737 5.018865 2.182191 4.045934 6.009147 1.094005 3.470514 4.307384 4.298487 2.194810 3.942486 3.459055 4.799724 4.775811 5.014297 2.786108 4.600723 5.779129 6.861382 6.495245 0.000000 2.989388 2.947841 4.488640 2.244798 6.133230 6.223246 3.846947 3.315077 2.187006 4.825095 3.244609 3.470401 1.097796 5.221677 5.879985 3.944415 2.200402 3.456846 6.505688 7.036981 7.313321 5.434708 2.732476 4.328076 3.758216 4.115313 4.365126 0.000000 4.161013 5.458442 4.746168 4.967447 6.069663 6.883665 2.801868 2.632453 4.146405 2.198935 4.147550 4.446135 4.582926 1.095006 3.463739 5.134817 5.252074 5.499581 2.166749 3.930180 3.439297 5.994342 2.369816 2.390141 4.471638 4.709691 4.601006 4.797903 0.000000 3.220443 4.193172 2.626685 5.538667 6.729850 8.508987 2.599708 4.069177 4.781667 2.175279 4.921557 5.112614 5.880559 3.449653 1.092730 6.478891 7.092782 7.347303 3.924322 2.183722 3.445218 7.280594 4.713473 4.345266 5.868825 4.611176 4.593846 5.977637 4.359836 0.000000 5.041518 5.278335 6.221240 4.600282 5.833111 4.970519 5.957642 5.317936 3.407850 6.586723 5.491252 3.943034 2.173313 6.535613 7.694355 3.448278 1.094362 2.177204 7.603436 8.606118 8.572691 4.673802 4.374574 6.132140 5.705053 6.489990 5.036838 2.528784 5.907691 7.994619 0.000000 5.779226 6.505238 6.397902 6.576480 4.040539 2.554333 6.887276 6.621749 3.870827 7.051166 7.254437 3.439903 3.452214 6.767332 7.947926 2.165574 2.188150 1.094911 7.454283 8.521924 8.302988 2.666763 5.628501 7.357716 7.622473 8.196117 4.349430 4.374696 6.297559 8.391028 2.528259 0.000000 5.874254 7.386965 5.813784 7.376118 6.218134 7.336378 4.686993 4.989439 5.877215 3.451291 6.516471 5.637794 6.611732 2.169906 3.927442 6.203965 7.091003 6.906566 1.095589 3.444236 2.181450 6.531143 4.838810 4.603342 6.869456 6.898271 5.400338 7.051022 2.489884 5.019871 7.854833 7.552948 0.000000 5.248100 6.514276 4.249147 7.788774 6.813744 8.834056 4.588053 5.895134 6.325576 3.450346 7.059369 6.147617 7.558400 3.930096 2.169128 7.321328 8.526746 8.424521 3.445963 1.094859 2.180832 7.684811 6.335063 5.887854 7.877823 6.864053 5.358440 7.899129 5.025009 2.514374 9.509734 9.339405 4.350219 0.000000 6.300488 7.811277 5.623039 8.517323 6.582874 8.306083 5.353231 6.236847 6.780266 3.936544 7.676184 6.385093 7.861827 3.440840 3.440048 7.213755 8.534147 8.246455 2.182306 2.181321 1.095467 7.355048 6.382127 5.979915 8.268655 7.760716 5.736025 8.335081 4.339055 4.352485 9.458364 8.985382 2.510487 2.514474 0.000000 2.698158 1.762529 4.228183 1.008156 7.577724 8.188133 3.122763 2.858493 3.444029 4.491152 2.031392 4.823118 3.188850 5.387099 5.305946 5.768245 4.507494 5.636044 6.740692 6.676029 7.299267 7.213850 3.129207 3.858336 2.888016 2.338431 5.344441 2.347754 5.236710 5.058475 4.848792 6.633184 7.516435 7.407915 8.388774 0.000000 6.319233 7.603383 5.722591 8.877213 0.994527 2.400394 7.472186 8.042176 5.157379 6.910471 9.156625 3.757873 6.015099 6.656038 7.046785 3.261302 5.697182 4.449943 6.582396 6.956104 6.729715 1.966535 7.401749 8.639825 9.868196 9.762600 3.390416 7.092556 6.847218 7.525532 6.618929 4.594046 6.727083 7.361671 6.982042 8.571662 0.000000 C15H15NO5S 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 0 306.22919999999976 AuxInfo=1/0/N:21,19,20,14,15,8,11,10,7,4;17,18,13,12,16,9,22,5,6,2,3,1/E:(2,3)(4,5);(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3/rA:37S3O1O1OOO1N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s1;s7;s4s8;s9;s9;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s5s6s16;s8;s8;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3006690 0.2103071 0.1526922 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= 13861 NPrTT= 70631 LenC2= 12145 LenP2D= 37874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.18D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 249 249 249 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1407.28207346537 -1407.40846387106 -0.126390405690 -1407.30988795664 0.098575914425 -1405.81293980260 1.496948154037 -1405.81295406038 -0.000014257782 -1403.81971322125 1.993240839133 -1404.17534741044 -0.355634189189 -1400.64464164695 3.530705763485 -1407.42291558108 -6.778273934128 -1406.61015932454 0.812756256540 -1407.78362653198 -1.173467207444 -1407.87956670596 -0.095940173976 -1408.00550588661 -0.125939180655 -1408.02108487945 -0.015578992835 -1408.02574650488 -0.004661625432 -1408.02653407538 -0.000787570498 -1408.02667277076 -0.000138695386 -1408.02668683104 -0.000014060282 -1408.02669018873 -0.000003357688 -1408.02669085318 -0.000000664445 -1408.02669093375 -0.000000080570 -1408.02669095041 -0.000000016666 -1408.02669095637 -0.000000005953 -1408.02669095652 -0.000000000154 -1408.02669095674 -0.000000000222 -1408.02669095682 -0.000000000073 -1408.02669096 26 1.402178070885e+03 -7.223558016855e+03 2.453907479147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 780000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.10D+03 1.55D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 4.75D+02 3.64D+00. 111 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.83D+00 1.52D-01. 111 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.22D-03 2.52D-03. 97 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.62D-07 4.21D-05. 13 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.80D-11 3.23D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.03D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 557 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.724 -17.440 282.416 -8.753 1.466 175.457 471.442 -52.281 694.455 -0.381 -40.521 458.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5595.600S 2018-02-23T04:28:24.000+01:00 -88.28427 -18.82691 -18.78256 -18.78111 -18.77913 -18.74641 -14.05236 -10.05660 -9.97649 -9.96183 -9.95958 -9.95188 -9.94905 -9.94902 -9.94839 -9.94613 -9.94464 -9.93124 -9.92999 -9.92932 -9.92526 -9.92450 -7.87672 -5.89730 -5.89504 -5.89236 -1.03323 -0.97502 -0.95276 -0.91788 -0.88808 -0.86263 -0.82522 -0.78547 -0.73913 -0.72467 -0.70510 -0.69635 -0.65761 -0.64097 -0.63241 -0.58495 -0.58012 -0.56109 -0.54821 -0.53292 -0.50655 -0.48850 -0.46895 -0.45978 -0.45780 -0.44640 -0.44241 -0.43656 -0.42582 -0.42226 -0.41824 -0.41637 -0.41347 -0.40006 -0.39461 -0.38462 -0.37176 -0.36523 -0.36377 -0.35674 -0.34913 -0.34761 -0.34670 -0.33557 -0.32400 -0.29355 -0.29109 -0.27685 -0.26954 -0.26586 -0.26540 -0.25737 -0.25264 -0.24929 -0.24614 -0.24112 -0.21944 -0.20781 -0.14766 -0.11423 -0.08822 -0.05677 -0.04816 -0.04067 -0.01749 -0.01718 -0.00007 0.02576 0.06651 0.07557 0.07898 0.08408 0.08611 0.09561 0.09948 0.11185 0.11627 0.11971 0.12838 0.12936 0.14063 0.14775 0.15277 0.15977 0.16089 0.17357 0.17923 0.18657 0.19132 0.19874 0.20065 0.20913 0.21891 0.22843 0.23016 0.24086 0.24695 0.25082 0.25520 0.26327 0.27516 0.28169 0.28548 0.29624 0.30358 0.31570 0.31821 0.31966 0.32515 0.32828 0.33181 0.34496 0.34654 0.35166 0.35665 0.36496 0.36612 0.36782 0.37293 0.38021 0.38235 0.38964 0.39656 0.40017 0.40281 0.40842 0.42195 0.42681 0.43334 0.44087 0.44386 0.45314 0.46608 0.47514 0.48914 0.50454 0.51797 0.52377 0.54122 0.56380 0.57408 0.57801 0.58287 0.59554 0.60035 0.60168 0.61713 0.62188 0.63439 0.64194 0.64280 0.64986 0.67049 0.67807 0.68696 0.69502 0.69736 0.72879 0.74050 0.76781 0.77772 0.78245 0.79649 0.80452 0.81519 0.82843 0.85169 0.85723 0.87606 0.89116 0.89170 0.91300 0.91638 0.92890 0.94044 0.95398 0.96126 0.97324 0.98477 1.00286 1.00745 1.02367 1.06252 1.06559 1.08559 1.09123 1.10811 1.11422 1.13573 1.14213 1.16247 1.17705 1.19297 1.27309 1.30519 1.31114 1.32848 1.37142 1.41937 1.46922 1.48452 1.49116 1.56655 1.58513 1.70346 1.72704 5.08841 5.14002 5.16180 7.40909 22.23424 22.27724 22.45435 22.49817 22.52597 22.53063 22.53859 22.55942 22.60471 22.61414 22.62598 22.65991 22.67757 22.74669 22.75295 31.52967 41.41420 41.44417 41.44591 41.51964 41.52524 191.65204 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 S O O O O O 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 0.898623 -0.542848 -0.510401 -0.477714 -0.431787 -0.241115 -0.245607 -0.421606 -0.077544 0.284975 -0.339420 -0.327780 -0.248283 -0.309820 -0.272541 0.267610 -0.221950 -0.341133 -0.223850 -0.215753 -0.231241 0.122384 0.237134 0.243688 0.209466 0.213281 0.331164 0.334557 0.248399 0.277417 0.251511 0.280598 0.231894 0.238807 0.236239 0.380485 0.392161 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 S O O O O O N C C C C C C C C C C C C C C C 0.898623 -0.542848 -0.510401 -0.097228 -0.039626 -0.241115 -0.245607 0.059215 -0.077544 0.284975 0.083327 0.003385 0.086273 -0.061421 0.004877 0.267610 0.029560 -0.060535 0.008044 0.023054 0.004999 0.122384 0.00000 -3.22875325e-02 1.50266614e+00 -1.78071722e+00 2.47724012e+02 -1.74400233e+01 2.82415974e+02 -8.75260975e+00 1.46572465e+00 1.75456632e+02 -6.4369 -3.9041 0.0011 0.0012 0.0015 5.4353 19.0463 23.6658 48.6960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0162 23.5752 48.6818 61.3527 70.6840 82.6795 97.0764 109.8447 126.6745 146.4076 168.9584 176.8866 188.0631 200.0724 212.3351 226.1230 257.3768 274.6491 317.8212 329.4127 372.9008 382.5973 406.5553 411.0117 423.9990 432.9754 441.1182 494.8968 503.1049 529.3706 588.7404 594.4184 603.7393 607.2020 644.5523 682.0724 686.0664 730.1075 750.5548 759.8627 769.3961 775.7144 796.9282 829.2140 832.5146 845.5310 911.1967 922.6242 929.7497 956.3049 970.1695 973.7443 980.8564 982.2297 996.4966 1001.2214 1014.3859 1016.4007 1021.6746 1039.8912 1047.6898 1068.7167 1087.8612 1103.8406 1145.1715 1173.9872 1180.0098 1187.7313 1195.8704 1230.6545 1258.6174 1285.7911 1315.4968 1321.9289 1339.7256 1368.8946 1384.4558 1387.3458 1409.5868 1422.1414 1426.1603 1438.2031 1449.2888 1459.2772 1465.9558 1560.4751 1567.9058 1592.9780 1603.4646 1643.8996 2934.0684 2981.8725 3006.8040 3064.0023 3104.2217 3130.9771 3142.7035 3153.2572 3154.3747 3166.9534 3171.4622 3174.1526 3188.6411 3222.9894 3534.4010 7.2898 4.9544 6.0437 6.3010 6.0356 5.2337 7.6692 5.1609 6.9256 5.7115 4.2692 6.0314 5.9837 6.1612 7.6924 7.1306 6.2684 3.3670 4.5362 4.8712 7.5055 8.5500 3.4150 4.0247 3.2565 6.4621 2.7608 5.9161 4.6147 3.2118 4.4086 4.6346 1.3635 6.0803 7.0475 3.1783 1.6926 3.1924 1.3458 3.8187 5.2942 1.9909 5.7568 1.4059 1.4578 2.2872 3.7317 1.5143 4.2655 1.3948 1.9389 1.3911 2.7181 4.7937 1.3862 3.1541 2.7172 1.7328 2.1309 2.4408 2.1752 2.9707 1.5640 1.6144 1.7556 1.0588 1.2757 1.1243 1.1083 2.6738 1.1833 1.2983 1.3696 2.6682 1.3661 1.2671 5.6659 7.5560 1.1579 1.3853 1.7011 2.3908 1.0896 2.4803 2.0191 6.2200 5.5059 5.8339 6.6966 9.1389 1.0616 1.0647 1.0941 1.1019 1.0953 1.0853 1.0888 1.0894 1.0943 1.0987 1.0959 1.0948 1.0968 1.0694 1.0643 0.0016 0.0016 0.0084 0.0140 0.0178 0.0211 0.0426 0.0367 0.0655 0.0721 0.0718 0.1112 0.1247 0.1453 0.2043 0.2148 0.2446 0.1496 0.2700 0.3114 0.6149 0.7374 0.3326 0.4006 0.3449 0.7138 0.3165 0.8537 0.6882 0.5303 0.9003 0.9648 0.2928 1.3208 1.7250 0.8712 0.4694 1.0026 0.4467 1.2991 1.8465 0.7058 2.1541 0.5695 0.5953 0.9634 1.8255 0.7595 2.1724 0.7515 1.0752 0.7771 1.5408 2.7249 0.8110 1.8629 1.6473 1.0547 1.3105 1.5551 1.4068 1.9991 1.0905 1.1590 1.3565 0.8598 1.0466 0.9345 0.9338 2.3859 1.1044 1.2647 1.3965 2.7471 1.4446 1.3989 6.3985 8.5687 1.3555 1.6508 2.0386 2.9136 1.3485 3.1119 2.5565 8.9239 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