Gaussian 09 GINC-KIMIK2123 CBGUSER 000002343 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 417.8261999999998 0 1 AuxInfo=1/0/N:26,24,25,22,23,17,14,20,19,21,18,13,15,12,16,1,11,9,10,7,8,5,6,4,3,2/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1,21.1,22.1,23.1/rA:40ClSSSO1O1O1O1NN2NC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2;s3;s2;s9s12;s12;s3s14;s9s10;s13;s1s15s17;s4s16;s4;s20;s21;s21;s22;s23;s24s25;s14;s9;s17;s19;s19;s20;s20;s11;s11;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17133.inp" -scrdir="/scratch/" chk=000002343.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000002343 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 35 32 32 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 3 3 4 4 9 9 9 10 11 11 12 12 13 14 14 15 16 17 17 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 18 5 6 10 12 7 8 11 15 19 20 13 16 28 16 34 35 13 14 17 15 27 18 19 18 29 30 31 21 32 33 22 23 24 36 25 37 26 38 26 39 40 1.7278 1.4516 1.4517 1.6285 1.7644 1.4543 1.4544 1.7076 1.7519 1.7972 1.8102 1.3976 1.3764 1.0146 1.2972 1.0274 1.0273 1.3943 1.3953 1.4 1.3921 1.0861 1.3946 1.5125 1.3979 1.0887 1.0943 1.0946 1.5039 1.0962 1.0963 1.3888 1.3887 1.395 1.0863 1.3948 1.0865 1.3948 1.086 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 5 5 5 6 6 10 7 7 7 8 8 11 19 13 13 16 2 3 3 34 2 2 13 9 9 12 12 12 15 3 3 14 9 9 10 13 13 18 1 1 15 4 4 4 16 16 30 4 4 4 21 21 32 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 2 2 2 3 3 3 3 3 3 4 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 10 12 10 12 12 8 11 15 11 15 15 20 16 28 28 16 34 35 35 13 14 14 12 17 17 15 27 27 14 18 18 10 19 19 18 29 29 15 17 17 16 30 31 30 31 31 21 32 33 32 33 33 22 23 23 24 36 36 25 37 37 26 38 38 26 39 39 25 40 40 120.529 108.8737 105.4297 108.8803 105.429 106.8463 120.0401 108.9676 108.1692 108.8626 108.2988 100.7859 98.9212 122.9747 116.6919 120.3329 121.3793 117.6848 117.6818 113.8532 119.3376 118.4973 122.1651 121.4615 120.631 117.9075 119.0776 119.668 121.2522 117.9771 122.0772 119.9457 128.0005 115.5223 116.4771 120.6961 119.3798 119.9241 121.7136 118.0783 120.208 107.5631 110.491 110.2135 110.0156 109.5366 109.0064 112.1606 109.2197 109.2166 109.7043 109.7106 106.6742 119.5623 119.5637 120.874 119.5612 121.0761 119.3627 119.5666 121.0698 119.3636 119.9954 120.0034 120.0012 119.9989 120.0123 119.9889 120.0038 119.9952 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 12 5 5 6 6 10 10 7 7 8 8 15 15 7 7 8 8 11 11 20 20 20 19 19 19 16 16 28 28 13 13 28 28 2 2 2 2 14 14 2 2 13 13 9 9 12 12 12 12 27 27 3 3 14 14 9 9 9 10 10 10 13 13 29 29 4 4 32 32 33 33 20 20 23 23 20 20 22 22 21 21 36 36 21 21 37 37 22 22 38 38 23 23 39 39 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 13 13 13 13 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 16 16 16 13 14 13 14 13 14 34 35 34 35 34 35 14 18 14 18 14 18 16 30 31 21 32 33 12 17 12 17 10 19 10 19 9 19 9 17 9 17 15 27 15 27 18 29 18 29 3 18 3 18 1 17 1 17 4 30 31 4 30 31 1 15 1 15 22 23 22 23 22 23 24 36 24 36 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 40 -113.345 113.476 0.0643 115.689 -64.2854 -115.7869 64.2387 -0.0454 179.9802 -4.7898 137.4846 -137.3848 4.8896 108.8591 -108.8665 24.2514 -155.7122 155.8163 -24.1473 -90.0014 90.035 179.9999 -59.8981 60.6384 -179.9974 58.1633 -58.1522 0.0192 -179.9859 -179.7309 0.264 0.0014 179.8767 179.7427 -0.382 -0.0498 -179.9241 0.0087 -179.9863 179.9821 -0.0129 179.9822 -0.5368 0.0085 179.4896 -179.9882 0.0284 0.0068 -179.9765 -179.9623 0.0021 0.5651 -179.4705 -0.1567 179.955 179.8804 -0.0079 89.8144 -30.5884 -150.3929 -90.2953 149.3018 29.4973 -179.8889 0.0034 0.0943 179.9866 90.0081 -89.9877 -148.4299 31.5744 -31.5545 148.4498 -179.9852 -0.0576 0.0105 179.9381 179.9858 0.051 -0.0099 -179.9446 -0.0043 179.9765 -179.9332 0.0476 0.003 -179.9783 179.939 -0.0424 -0.0023 179.9846 -179.9832 0.0038 0.003 -179.984 179.9844 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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 40 40 40 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= 20100 NPrTT= 99374 LenC2= 14286 LenP2D= 42158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.91D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00292 0.00422 0.00618 0.00837 0.01126 0.01537 0.01631 0.01662 0.01734 0.01809 0.01923 0.02011 0.02046 0.02104 0.02139 0.02150 0.02172 0.02174 0.02196 0.02201 0.02231 0.02302 0.02422 0.02555 0.02632 0.03097 0.03244 0.04456 0.06155 0.06686 0.07071 0.07864 0.09824 0.10461 0.10924 0.11203 0.11368 0.12314 0.12525 0.12545 0.13934 0.14804 0.15341 0.15553 0.15791 0.15858 0.16000 0.16011 0.16051 0.16068 0.16282 0.16453 0.16675 0.17199 0.18426 0.20109 0.20574 0.21885 0.22000 0.22149 0.23237 0.23427 0.23756 0.24067 0.24420 0.24546 0.24921 0.24990 0.25253 0.25780 0.26379 0.27726 0.28761 0.29161 0.30354 0.30756 0.32598 0.33617 0.34171 0.34177 0.34324 0.34954 0.35038 0.35102 0.35242 0.35273 0.35282 0.35336 0.35735 0.38780 0.41245 0.42377 0.42645 0.42917 0.43196 0.43280 0.45017 0.45662 0.45848 0.46291 0.46666 0.46892 0.47038 0.47704 0.48364 0.49597 0.51755 0.52661 0.65950 0.67999 0.76540 0.93764 0.94201 RFO step: Lambda=-3.42336254D-08. 1 2 0.00063656 0.00000044 0.00000044 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 3.41519 3.05247 3.07328 3.61562 3.55636 3.07309 3.06295 3.45513 3.58475 3.56823 3.66278 2.64747 2.62286 1.95201 2.50679 1.95234 1.95025 2.67898 2.64936 2.68458 2.64979 2.07407 2.66183 2.89277 2.64827 2.06814 2.07742 2.08677 2.84872 2.08280 2.08310 2.68569 2.68185 2.66801 2.07371 2.67037 2.07246 2.67604 2.07087 2.67189 2.06799 2.07038 2.08253 1.92711 1.90304 1.85313 1.89210 1.78181 2.13258 1.85070 1.83134 1.91672 1.91865 1.78053 1.76158 2.21391 2.07962 1.98954 2.01876 1.88724 1.91087 1.99586 2.08149 2.06848 2.13141 2.13219 2.08432 2.06628 2.06394 2.13021 2.08904 2.01457 2.15697 2.11160 2.26754 2.01730 1.99706 2.09075 2.09866 2.09375 2.12370 2.05825 2.10123 2.00409 1.92069 1.82691 1.90330 1.91043 1.89481 1.99478 1.83888 1.77767 1.97213 1.96621 1.89988 2.09919 2.10997 2.07399 2.10439 2.08769 2.09109 2.10676 2.10274 2.07368 2.09616 2.09221 2.09480 2.09448 2.07662 2.11203 2.09049 2.09630 2.09639 -2.35520 1.64694 -0.33365 2.37560 -0.82922 -1.61491 1.46346 0.33660 -2.86822 0.28886 2.47366 -2.04726 0.13754 2.20151 -1.89687 -0.07467 3.07790 2.24813 -0.88249 -2.00205 1.15052 -1.28881 0.86633 2.89930 1.48757 -0.68786 -2.67029 -0.14487 2.96623 2.97967 -0.19241 0.14123 -2.94235 -2.98406 0.21553 0.15035 -3.04871 -0.14321 3.02857 3.06399 -0.04741 -3.04853 0.09315 0.02793 -3.11358 -3.08813 0.04507 0.02412 -3.12586 -3.11595 0.01497 0.02556 -3.12670 -0.05406 3.09252 3.09910 -0.03751 -0.56401 -2.72839 1.48420 2.62644 0.46205 -1.60854 -3.11968 0.01711 0.03028 -3.11612 1.43868 -1.69407 -2.74172 0.40871 -0.57948 2.57095 -3.12758 0.01849 0.00536 -3.13175 3.11904 -0.02033 -0.01384 3.12997 0.00392 -3.13097 3.14102 0.00613 0.01304 -3.11783 -3.13073 0.02158 -0.00485 3.13950 3.13003 -0.00881 -0.00356 3.13528 3.12709 -0.01725 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00068 -0.00073 -0.00064 0.00069 0.00054 0.00064 0.00049 0.00062 0.00047 -0.00241 -0.00195 -0.00244 -0.00198 -0.00242 -0.00196 0.00026 0.00029 0.00040 0.00043 0.00002 0.00005 0.00031 0.00034 0.00028 0.00018 0.00026 0.00031 -0.00014 -0.00039 0.00011 -0.00015 0.00008 0.00040 -0.00015 0.00017 0.00039 0.00008 -0.00030 -0.00005 -0.00014 0.00011 0.00015 0.00027 -0.00002 0.00010 0.00012 0.00005 -0.00013 -0.00020 -0.00004 -0.00007 -0.00016 -0.00019 0.00021 0.00002 0.00025 0.00006 0.00019 0.00017 0.00026 0.00045 0.00043 0.00052 -0.00014 0.00004 -0.00007 0.00011 -0.00011 -0.00018 -0.00025 -0.00032 -0.00024 -0.00030 -0.00019 -0.00009 -0.00012 -0.00002 0.00018 0.00034 0.00012 0.00028 0.00000 0.00005 -0.00010 -0.00005 0.00001 0.00005 -0.00015 -0.00011 0.00013 0.00007 0.00008 0.00003 -0.00013 -0.00008 -0.00017 -0.00012 3.41517 3.05262 3.07326 3.61562 3.55644 3.07308 3.06296 3.45479 3.58487 3.56812 3.66282 2.64745 2.62275 1.95202 2.50678 1.95231 1.95022 2.67896 2.64932 2.68456 2.64979 2.07406 2.66182 2.89279 2.64829 2.06813 2.07740 2.08678 2.84868 2.08279 2.08311 2.68570 2.68186 2.66798 2.07371 2.67037 2.07248 2.67606 2.07087 2.67188 2.06798 2.07038 2.08252 1.92718 1.90308 1.85316 1.89202 1.78177 2.13274 1.85090 1.83120 1.91628 1.91871 1.78072 1.76143 2.21388 2.07963 1.98956 2.01859 1.88751 1.91094 1.99605 2.08141 2.06850 2.13145 2.13215 2.08436 2.06628 2.06390 2.13022 2.08907 2.01455 2.15696 2.11162 2.26764 2.01728 1.99697 2.09074 2.09868 2.09374 2.12375 2.05820 2.10122 2.00414 1.92068 1.82695 1.90330 1.91041 1.89475 1.99483 1.83875 1.77770 1.97211 1.96628 1.89986 2.09924 2.10992 2.07399 2.10438 2.08769 2.09110 2.10678 2.10270 2.07371 2.09617 2.09221 2.09479 2.09446 2.07665 2.11202 2.09050 2.09629 2.09639 -2.35588 1.64621 -0.33428 2.37629 -0.82869 -1.61426 1.46394 0.33722 -2.86775 0.28645 2.47171 -2.04970 0.13556 2.19909 -1.89883 -0.07441 3.07819 2.24853 -0.88206 -2.00203 1.15057 -1.28850 0.86667 2.89959 1.48775 -0.68760 -2.66998 -0.14501 2.96584 2.97978 -0.19256 0.14131 -2.94195 -2.98422 0.21570 0.15074 -3.04863 -0.14351 3.02853 3.06385 -0.04730 -3.04838 0.09341 0.02791 -3.11348 -3.08802 0.04512 0.02399 -3.12606 -3.11599 0.01490 0.02540 -3.12689 -0.05384 3.09255 3.09934 -0.03745 -0.56382 -2.72823 1.48446 2.62689 0.46248 -1.60802 -3.11982 0.01715 0.03021 -3.11601 1.43857 -1.69425 -2.74197 0.40839 -0.57972 2.57064 -3.12777 0.01841 0.00523 -3.13178 3.11922 -0.01999 -0.01373 3.13025 0.00392 -3.13093 3.14092 0.00607 0.01305 -3.11779 -3.13088 0.02146 -0.00472 3.13957 3.13011 -0.00878 -0.00370 3.13520 3.12692 -0.01737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.004485 0.000636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071560e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 3 3 4 4 9 9 9 10 11 11 12 12 13 14 14 15 16 17 17 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 18 5 6 10 12 7 8 11 15 19 20 13 16 28 16 34 35 13 14 17 15 27 18 19 18 29 30 31 21 32 33 22 23 24 36 25 37 26 38 26 39 40 1.8072 1.6153 1.6263 1.9133 1.8819 1.6262 1.6208 1.8284 1.897 1.8882 1.9383 1.401 1.388 1.033 1.3265 1.0331 1.032 1.4177 1.402 1.4206 1.4022 1.0976 1.4086 1.5308 1.4014 1.0944 1.0993 1.1043 1.5075 1.1022 1.1023 1.4212 1.4192 1.4118 1.0974 1.4131 1.0967 1.4161 1.0959 1.4139 1.0943 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 5 5 5 6 6 10 7 7 7 8 8 11 19 13 13 16 2 3 3 34 2 2 13 9 9 12 12 12 15 3 3 14 9 9 10 13 13 18 1 1 15 4 4 4 16 16 30 4 4 4 21 21 32 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 2 2 2 3 3 3 3 3 3 4 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 10 12 10 12 12 8 11 15 11 15 15 20 16 28 28 16 34 35 35 13 14 14 12 17 17 15 27 27 14 18 18 10 19 19 18 29 29 15 17 17 16 30 31 30 31 31 21 32 33 32 33 33 22 23 23 24 36 36 25 37 37 26 38 38 26 39 39 25 40 40 119.3202 110.4155 109.0363 106.1767 108.4092 102.0901 122.188 106.0372 104.9283 109.8197 109.9308 102.0171 100.931 126.8475 119.1536 113.9925 115.6662 108.1311 109.4845 114.3545 119.2608 118.515 122.1206 122.1654 119.423 118.3893 118.2548 122.0522 119.693 115.4265 123.585 120.9855 129.9205 115.583 114.4232 119.7911 120.2442 119.963 121.679 117.9291 120.3914 114.8258 110.0477 104.6745 109.0508 109.4597 108.5647 114.2922 105.3603 101.8531 112.9949 112.6555 108.8553 120.275 120.8921 118.831 120.5729 119.6161 119.8105 120.7086 120.4783 118.8131 120.1012 119.8746 120.0231 120.0052 118.9818 121.0101 119.7762 120.1092 120.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 12 5 5 6 6 10 10 7 7 8 8 15 15 7 7 8 8 11 11 20 20 20 19 19 19 16 16 28 28 13 13 28 28 2 2 2 2 14 14 2 2 13 13 9 9 12 12 12 12 27 27 3 3 14 14 9 9 9 10 10 10 13 13 29 29 4 4 32 32 33 33 20 20 23 23 20 20 22 22 21 21 36 36 21 21 37 37 22 22 38 38 23 23 39 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 13 13 13 13 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 16 16 16 13 14 13 14 13 14 34 35 34 35 34 35 14 18 14 18 14 18 16 30 31 21 32 33 12 17 12 17 10 19 10 19 9 19 9 17 9 17 15 27 15 27 18 29 18 29 3 18 3 18 1 17 1 17 4 30 31 4 30 31 1 15 1 15 22 23 22 23 22 23 24 36 24 36 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 -134.9431 94.3627 -19.1166 136.1118 -47.511 -92.5274 83.8498 19.2858 -164.337 16.5505 141.7303 -117.2993 7.8805 126.1374 -108.6828 -4.2785 176.3504 128.8082 -50.5629 -114.7089 65.92 -73.8434 49.6371 166.1179 85.2315 -39.4115 -152.9963 -8.3007 169.9523 170.7227 -11.0244 8.0921 -168.5844 -170.9743 12.3492 8.6141 -174.6781 -8.2052 173.5246 175.5537 -2.7166 -174.6678 5.3368 1.6003 -178.3951 -176.9371 2.5823 1.3819 -179.0987 -178.5311 0.8578 1.4644 -179.1467 -3.0973 177.1886 177.5652 -2.1489 -32.3152 -156.3255 85.0387 150.4838 26.4735 -92.1624 -178.7444 0.9803 1.7349 -178.5405 82.4304 -97.0633 -157.089 23.4172 -33.2018 147.3045 -179.1972 1.0597 0.3069 -179.4362 178.7077 -1.165 -0.7932 179.334 0.2244 -179.3916 179.967 0.351 0.7473 -178.6387 -179.3778 1.2362 -0.2778 179.8799 179.3376 -0.5047 -0.2042 179.638 179.1691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.8261999999998 AuxInfo=1/0/N:26,24,25,22,23,17,14,20,19,21,18,13,15,12,16,1,11,9,10,7,8,5,6,4,3,2/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1,21.1,22.1,23.1/rA:40ClSSSO1O1O1O1NN2NC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2;s3;s2;s9s12;s12;s3s14;s9s10;s13;s1s15s17;s4s16;s4;s20;s21;s21;s22;s23;s24s25;s14;s9;s17;s19;s19;s20;s20;s11;s11;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.257994 0.000000 3.233322 5.407153 0.000000 8.156359 4.771523 8.955272 0.000000 6.790025 1.451625 5.614375 5.066654 0.000000 6.789328 1.451666 5.614483 5.857018 2.520999 0.000000 4.585236 5.331162 1.454332 9.246338 5.232397 5.499102 0.000000 2.696137 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7.892460 4.390189 3.986681 5.496429 6.123455 3.358610 4.832841 5.831314 3.869131 2.546244 1.419175 2.445225 0.000000 6.383415 6.214363 7.921373 4.864554 7.814038 5.617350 8.617163 8.935128 4.626371 6.077125 7.473311 5.636076 4.858006 6.387301 6.412434 5.306961 4.897207 5.711431 5.748178 3.839703 2.460551 1.411849 2.823828 0.000000 6.642428 4.294016 7.109499 4.979483 5.856352 3.335341 7.370824 8.388845 3.952128 4.494822 6.929279 4.273922 4.059186 5.086475 5.596658 4.224751 4.688780 5.409332 5.042942 3.845524 2.461532 2.826360 1.413099 2.448089 0.000000 6.234340 5.401074 7.166692 5.431095 6.960007 4.575513 7.661268 8.363591 4.534676 5.630022 6.692567 4.953189 4.511635 5.584171 5.757514 5.130742 4.724391 5.346613 5.874375 4.352316 2.844941 2.450325 2.448321 1.416100 1.413906 0.000000 4.981312 2.974481 2.863194 7.665522 2.979365 3.620139 2.369584 4.133908 4.654479 4.680967 4.015701 2.191657 3.469535 1.097551 2.166909 5.074754 3.937192 3.435723 6.593627 7.891680 7.073397 7.559218 6.113151 7.192517 5.642951 6.248132 0.000000 5.226427 4.134648 6.691370 2.452107 5.439119 4.770314 7.414017 7.300620 1.032959 3.300555 7.256019 3.385340 2.107064 4.571167 4.806152 2.039455 2.631422 4.025266 2.519371 3.392180 3.212107 3.644192 3.515991 4.268850 4.153276 4.495631 5.542858 0.000000 2.868998 5.039893 5.087551 4.718427 6.155623 5.702849 6.226642 5.438838 2.674688 5.028897 5.487883 3.436278 2.186798 3.934167 3.428901 4.055094 1.094411 2.166489 4.878101 5.502329 4.868652 4.697300 5.014324 4.680398 4.990077 4.827643 5.031476 2.428982 0.000000 8.531739 4.366667 9.161971 2.489388 5.335691 4.861302 9.371138 9.948000 3.350317 2.497202 9.947177 5.092996 4.621779 6.486970 7.329010 2.156476 5.785339 7.036792 1.099321 3.012194 3.884067 5.145622 3.959597 6.184521 5.236413 6.224669 7.069965 3.508691 5.880531 0.000000 7.756438 4.696824 8.680782 2.416866 5.504039 5.635580 9.084194 9.197270 2.943793 2.937077 9.627824 4.904026 4.194167 6.223361 6.857100 2.165415 5.136380 6.404845 1.104271 3.890878 4.674278 5.647553 4.940332 6.652280 6.058556 6.832177 6.929927 2.951089 5.100328 1.789108 0.000000 8.895070 5.456770 9.872776 2.470502 6.810953 5.240606 10.185694 10.831630 4.168046 4.072401 10.219201 6.000953 5.369994 7.342596 8.032539 3.533597 6.312368 7.583778 2.867259 1.102170 2.187555 3.446232 2.712199 4.627122 4.111881 4.895020 7.996816 3.987781 6.235946 2.522834 3.847256 0.000000 8.850436 6.732856 10.396223 2.418616 8.186165 6.538854 10.949566 11.242015 4.749062 5.438087 10.561765 6.853429 5.928546 8.129533 8.551765 4.565694 6.526322 7.837373 3.811738 1.102329 2.183526 2.732545 3.417979 4.118594 4.605399 4.886135 8.930250 4.188627 6.164066 3.848588 4.619744 1.793098 0.000000 4.501989 6.834286 2.363467 10.340350 7.173685 6.832385 2.687068 3.456787 7.504547 8.420523 1.033132 5.559081 6.148980 4.333196 3.609884 8.423409 5.631949 4.399153 9.876131 10.334101 9.114327 8.961037 8.321151 8.006283 7.274342 7.094776 4.236088 8.015089 6.399650 10.509781 10.310769 10.745625 11.177321 0.000000 3.237078 7.357728 2.380509 10.054934 7.826510 7.567958 3.556851 2.782599 7.331963 8.688565 1.032029 5.761012 5.991907 4.647761 3.483959 8.445153 5.111892 3.782957 9.793060 10.256638 9.092517 8.767027 8.543369 7.857030 7.597854 7.217666 4.897576 7.666820 5.666007 10.568510 10.131015 10.813747 11.019082 1.735461 0.000000 7.317106 6.997615 9.290400 3.607425 8.580088 6.700976 10.083524 10.097663 4.720396 6.252166 9.102195 6.527926 5.456817 7.536320 7.593324 5.226267 5.555792 6.684766 5.075541 2.745706 2.182993 1.097361 3.440792 2.176681 3.923714 3.443344 8.443901 4.009195 5.029226 5.518867 5.863591 3.774813 2.539728 9.759200 9.412827 0.000000 7.726961 3.628231 8.045478 3.896286 5.112494 2.928682 8.144359 9.236878 3.484601 3.076400 8.304844 4.326875 4.152863 5.510209 6.353148 3.018623 5.240859 6.233648 3.520642 2.771494 2.189902 3.446238 1.096701 3.920363 2.166429 3.433846 6.001772 3.807763 5.548787 3.368371 4.602357 2.508733 3.749823 8.681680 9.030627 4.357225 0.000000 6.412342 7.163006 8.237320 5.622013 8.741795 6.595815 9.061662 9.165753 5.439946 7.084251 7.603315 6.404490 5.566761 7.023864 6.853536 6.251122 5.351724 6.043368 6.663158 4.714998 3.451236 2.176127 3.919628 1.095856 3.441751 2.181551 7.857469 4.986605 5.006023 7.164538 7.504472 5.580058 4.824565 8.158621 7.863733 2.503240 5.016134 0.000000 6.848750 3.902236 6.778867 5.778393 5.345703 2.660046 6.818592 8.179710 4.367661 4.494482 6.616256 4.099236 4.254678 4.752921 5.417018 4.526522 4.986736 5.507736 5.531144 4.711135 3.443733 3.920459 2.166327 3.447231 1.094333 2.188832 5.116115 4.785993 5.491645 5.640976 6.523703 4.797038 5.543396 6.826951 7.389367 5.017816 2.471986 4.356687 0.000000 6.138459 5.872179 6.894620 6.474947 7.344884 4.962089 7.375001 8.144385 5.295418 6.390760 6.171807 5.301889 5.015809 5.673259 5.721216 5.979729 5.060749 5.410438 6.852168 5.447902 3.940539 3.443059 3.441710 2.182263 2.180342 1.095598 6.254979 5.323258 5.241035 7.223361 7.781923 5.971938 5.962296 6.484378 6.680927 4.347741 4.336410 2.514031 2.527459 0.000000 0.2378065 0.1000009 0.0887950 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= 285 285 285 285 285 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 20100 NPrTT= 99374 LenC2= 16316 LenP2D= 48393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.78D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 305 305 305 305 305 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2696.22057804972 -2695.40170643739 0.818871612329 -2696.54523360839 -1.143527171001 -2696.97062604516 -0.425392436771 -2697.18213747324 -0.211511428084 -2697.21925176588 -0.037114292641 -2697.23328173355 -0.014029967667 -2697.23539994462 -0.002118211071 -2697.23573895696 -0.000339012337 -2697.23574349405 -0.000004537093 -2697.23574978131 -0.000006287257 -2697.23562936193 0.000120419374 -2697.23562939965 -0.000000037715 -2697.23562955898 -0.000000159333 -2697.23563018766 -0.000000628678 -2697.23563022029 -0.000000032627 -2697.23563022190 -0.000000001613 -2697.23563022214 -0.000000000244 -2697.23563022235 -0.000000000211 -2697.23563022233 0.000000000020 -2697.23563022 20 2.691964686537e+03 -1.220411111931e+04 3.894533160283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818710. IVT= 330310 IEndB= 330310 NGot= 4160749568 MDV= 2841468779 LenX= 2841468779 LenY= 2841365938 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92442439e+00 2.14433318e+00 3.21035696e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 16 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007234617 0.037462425 0.015246508 0.004703860 0.077673898 0.023576394 -0.022149697 -0.028378389 0.095247490 0.001689974 0.014890076 -0.045935287 -0.016875417 -0.027622520 -0.174920405 0.083156417 -0.126986011 0.094936475 0.016950452 -0.121340928 -0.119378421 0.047883831 0.155976642 -0.032961327 0.008796930 0.001043552 -0.002101793 -0.067705817 0.002660585 0.028079909 0.032200729 -0.014334555 0.035083647 0.013456779 0.025743514 0.004580772 0.007630686 0.012047646 0.000935568 -0.005699394 -0.001819628 0.002876949 -0.037982242 -0.006723396 0.008759184 -0.030548250 0.008165770 0.021444736 -0.002493888 0.007820643 0.002896512 -0.019931594 -0.013619872 0.003878808 0.019685220 -0.008657061 0.017412081 -0.023724276 -0.001671555 0.020591265 0.022530163 -0.008491798 0.014420374 -0.006304111 -0.011848217 -0.007335088 -0.001604158 0.015077052 0.000671769 -0.006244996 -0.008578299 -0.006481156 -0.002568603 0.012447036 -0.000136337 -0.009879512 0.004049039 -0.007590368 0.003769141 -0.003681131 -0.004771837 -0.006672329 0.002231741 0.002021280 0.000049077 0.005058389 0.001537820 -0.000961676 0.004459191 0.007663222 0.001494128 -0.004599679 0.000995853 0.001666290 0.004601114 0.005042425 0.000406421 -0.006705547 0.000971236 -0.004887989 0.000874959 -0.002469791 -0.004671059 0.001581112 -0.002767884 0.003235921 -0.005792480 0.001315331 0.004592060 0.002838850 0.004094122 -0.003478984 -0.004254347 -0.003433286 -0.001712242 0.006336881 -0.000222254 -0.005036463 0.002065300 -0.003774496 0.174920405 0.036346382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2697.40912255686 -2697.40914358120 -0.000021024334 -2697.40914163868 0.000001942521 -2697.40914372734 -0.000002088662 -2697.40914385632 -0.000000128981 -2697.40914387420 -0.000000017881 -2697.40914387830 -0.000000004101 -2697.40914387899 -0.000000000694 -2697.40914387896 0.000000000038 -2697.40914387889 0.000000000069 -2697.40914387896 -0.000000000076 -2697.40914388 11 2.688093371110e+03 -1.247438403535e+04 4.032626385897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818710. IVT= 330310 IEndB= 330310 NGot= 4160749568 MDV= 2841468779 LenX= 2841468779 LenY= 2841365938 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= 51360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.119574 -0.114382 -0.105708 -0.105508 -0.075049 -0.069909 -0.062162 -0.056365 -0.052442 -0.042611 -0.026484 -0.013258 -0.010741 -0.010243 -0.003810 0.019997 0.035077 0.045259 0.059218 0.067028 0.078777 0.080867 0.099388 0.102989 0.109532 0.117018 0.118761 0.121776 0.126288 0.130990 0.137096 0.141639 0.153467 0.154466 0.165719 0.169616 0.179739 0.187014 0.194435 0.207194 0.220198 0.221810 0.241499 0.245815 0.248601 0.262748 0.264767 0.267899 0.274508 0.278345 0.286082 0.289668 0.297772 0.301486 0.310069 0.314760 0.319546 0.321854 0.328614 0.332608 0.340929 0.343265 0.345536 0.349945 0.353918 0.363734 0.371018 0.372920 0.375001 0.380774 0.385823 0.391800 0.399163 0.402436 0.409572 0.420601 0.422178 0.434680 0.441372 0.443335 0.453576 0.456271 0.467254 0.472873 0.484022 0.487453 0.491255 0.503810 0.507046 0.524915 0.529671 0.531047 0.542732 0.549857 0.559357 0.564525 0.575114 0.588655 0.593678 0.603057 0.606412 0.614939 0.621402 0.628713 0.642417 0.646738 0.656673 0.663611 0.670710 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29.118529 29.118944 22.043741 22.045409 22.047406 15.956611 15.955477 15.955798 15.952720 15.951664 15.953324 15.955696 15.953336 15.956660 15.955900 15.955119 15.956030 15.956066 15.954549 15.955472 21.398337 18.408420 18.407342 18.393578 20.478651 20.497998 20.498220 17.470916 17.476474 17.478047 17.470341 17.474493 17.477256 17.454012 17.461455 17.473024 2.559497 2.489940 1.993073 2.845186 2.865351 1.826538 2.130899 2.084517 2.284036 1.507968 1.762574 1.808189 2.115152 1.617412 1.608028 2.147737 2.285792 2.142702 1.717247 1.995086 2.010515 1.428760 1.613319 1.686813 1.547154 1.790180 1.460727 1.904841 1.105994 1.512696 2.173589 1.712049 1.344671 1.476710 1.270481 1.937680 1.519076 1.434216 2.478172 1.773321 2.231524 1.429012 1.373901 1.617386 1.309783 1.347933 1.295943 1.433908 1.574697 1.343058 1.492631 2.328075 1.680492 1.467233 1.970806 1.954538 1.883385 2.178842 1.888649 2.278541 2.164547 2.253449 2.024880 2.131459 2.206208 1.423998 1.551004 1.993188 1.685914 2.814686 2.244504 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0.81401 0.75456 0.55983 0.81476 0.92566 0.86820 0.16185 0.14814 0.16841 1.17442 0.81416 0.75612 0.52481 0.81862 0.91560 0.86845 0.13641 0.09151 0.12381 1.17443 0.81411 0.75879 0.53526 0.83002 0.89562 0.87615 0.20165 -0.02357 0.15966 1.17443 0.81415 0.75578 0.54330 0.81927 0.92600 0.85397 0.15527 0.14124 0.06343 0.49431 0.16932 0.47368 0.19307 0.50699 0.21288 0.50302 0.19649 0.50205 0.19512 0.50847 0.21333 0.50822 0.21082 0.48294 0.16687 0.48479 0.17668 0.51573 0.24735 0.51306 0.21833 0.51555 0.25385 0.51126 0.21520 0.51500 0.24825 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.018229 0.895744 0.952454 0.143657 -0.490584 -0.512757 -0.528963 -0.500977 -0.435621 -0.241748 -0.711877 -0.295408 0.689285 -0.226314 -0.006129 0.226033 -0.381819 -0.081059 -0.770918 -0.845097 0.521249 -0.382045 -0.389825 -0.223915 -0.222120 -0.246845 0.336374 0.333253 0.280129 0.300491 0.302826 0.278198 0.280956 0.350187 0.338530 0.236927 0.268605 0.230597 0.273539 0.236758 0.00000 -2.81677450e+00 1.04983219e+00 -2.28738401e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1595 2.6684 -5.8139 9.6011 -195.2966 -164.2892 -201.8274 17.2280 0.3973 6.1440 -8.1588 22.8485 -14.6897 17.2280 0.3973 6.1440 -155.2710 102.1559 -113.7920 54.1698 20.7368 -12.0873 -20.9054 36.1894 -49.8986 31.3645 -10259.6957 -3639.4253 -3011.9649 -1223.9326 585.7366 -954.4447 583.5716 428.8397 628.2846 -2006.4162 -2253.3906 -1189.8760 83.6835 31.1319 -423.4533 0 -2697.4091439 6.093E-9 1.012E-5 -6.0658932,16.9872957,-10.9214025,12.8086295,0.2953881,4.5679384 C01 [X(C15H14Cl1N3O4S3)] -2.8167745 1.0498322 -2.287384 @ 0.000001035 -0.000013918 0.000000973 -0.000007084 0.000031466 0.000006118 0.000012165 0.000012446 0.000003918 -0.000004501 -0.000005235 0.000011467 0.000012330 0.000000528 0.000022011 0.000001219 0.000009179 0.000001464 -0.000000020 -0.000001589 0.000004900 -0.000009818 0.000017400 0.000002111 -0.000007662 -0.000027576 0.000008255 -0.000010870 -0.000035623 -0.000005402 -0.000001971 -0.000013633 -0.000021185 0.000009328 0.000005054 -0.000003346 -0.000014627 0.000007574 0.000012916 -0.000001007 0.000006082 0.000010891 -0.000018006 -0.000011291 0.000007527 0.000000722 0.000040066 0.000007697 0.000010657 -0.000011934 0.000000282 0.000004077 0.000009982 -0.000002982 0.000009757 0.000002250 -0.000008447 0.000008812 -0.000002165 -0.000009104 -0.000001108 -0.000013931 -0.000013800 0.000008545 -0.000001436 -0.000012609 -0.000002445 -0.000001101 0.000006257 -0.000003546 -0.000006622 -0.000013786 -0.000001055 0.000006126 0.000001894 -0.000006225 -0.000003642 -0.000004012 -0.000001484 0.000003502 0.000002418 0.000002020 -0.000002337 0.000004436 0.000002273 -0.000005321 0.000000794 0.000005088 0.000004533 0.000010236 0.000010457 -0.000003964 0.000013649 0.000002093 -0.000003103 -0.000001741 -0.000008126 0.000000227 0.000005255 -0.000010886 0.000008429 0.000001590 0.000014124 0.000003356 -0.000004296 0.000000389 -0.000008632 -0.000005761 0.000007099 0.000006886 -0.000008148 -0.000001603 -0.000005770 -0.000011481 -0.000005183 0.000002277 -0.000011833 -0.000004962 0.000001460 -0.000009124 417.8261999999998 AuxInfo=1/0/N:26,24,25,22,23,17,14,20,19,21,18,13,15,12,16,1,11,9,10,7,8,5,6,4,3,2/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1,21.1,22.1,23.1/rA:40ClSSSO1O1O1O1NN2NC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2;s3;s2;s9s12;s12;s3s14;s9s10;s13;s1s15s17;s4s16;s4;s20;s21;s21;s22;s23;s24s25;s14;s9;s17;s19;s19;s20;s20;s11;s11;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000002343 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H14ClN3O4S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 417.8261999999998 0 1 AuxInfo=1/0/N:26,24,25,22,23,17,14,20,19,21,18,13,15,12,16,1,11,9,10,7,8,5,6,4,3,2/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1,21.1,22.1,23.1/rA:40ClSSSO1O1O1O1NN2NC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2;s3;s2;s9s12;s12;s3s14;s9s10;s13;s1s15s17;s4s16;s4;s20;s21;s21;s22;s23;s24s25;s14;s9;s17;s19;s19;s20;s20;s11;s11;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7353.inp" -scrdir="/scratch/" chk=000002343-Freq.chk nprocshared=12 mem=21GB #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 000002343 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 35 32 32 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000060 0.089472 0.027135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.919358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3056.2551501407 320 728 320 111 111 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.8261999999998 AuxInfo=1/0/N:26,24,25,22,23,17,14,20,19,21,18,13,15,12,16,1,11,9,10,7,8,5,6,4,3,2/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1,21.1,22.1,23.1/rA:40ClSSSO1O1O1O1NN2NC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2;s3;s2;s9s12;s12;s3s14;s9s10;s13;s1s15s17;s4s16;s4;s20;s21;s21;s22;s23;s24s25;s14;s9;s17;s19;s19;s20;s20;s11;s11;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.473008 0.000000 3.408326 5.605111 0.000000 7.578076 5.552218 9.107997 0.000000 7.235544 1.615297 5.757109 6.828208 0.000000 7.054656 1.626310 6.148583 5.947710 2.797655 0.000000 4.967806 5.339796 1.626210 9.717653 5.160032 5.784653 0.000000 3.334104 6.732085 1.620842 9.741462 6.769806 7.503258 2.842516 0.000000 5.188295 3.123261 6.112492 3.069424 4.409171 3.901781 6.663821 6.832148 0.000000 7.154655 1.913304 7.038595 4.030762 2.902766 2.835387 7.029353 7.956378 2.459511 0.000000 3.470670 6.517419 1.828375 9.625969 6.961090 6.661916 2.762308 2.824836 6.814235 7.959143 0.000000 4.597748 1.881946 4.121498 5.478377 2.852006 2.849510 4.326592 5.137929 2.467215 2.951406 5.039643 0.000000 4.090247 2.856497 4.714082 4.426579 4.025419 3.690209 5.318679 5.491651 1.400978 3.084811 5.452249 1.417655 0.000000 4.121694 2.833090 2.801568 6.804352 3.283703 3.589506 2.935718 3.956782 3.753139 4.262652 3.871392 1.401980 2.467557 0.000000 2.814951 4.136893 1.896968 7.213174 4.648560 4.801728 2.798649 2.884759 4.219511 5.336662 2.895807 2.406865 2.819963 1.402209 0.000000 6.502546 2.760262 7.015202 2.887196 3.948298 3.578060 7.306216 7.809260 1.387960 1.326537 7.831059 2.994034 2.494265 4.388698 5.174506 0.000000 2.757274 4.172898 4.219479 5.076051 5.215969 4.887340 5.226078 4.761475 2.436458 4.487669 4.779413 2.437826 1.420616 2.839811 2.438305 3.750099 0.000000 1.807241 4.668823 2.922118 6.471847 5.461640 5.335960 4.135916 3.442604 3.714956 5.433017 3.493826 2.791257 2.441386 2.446212 1.408578 4.924888 1.401406 0.000000 7.577879 4.180576 8.446564 1.888226 5.232340 4.861346 8.808976 9.133188 2.470768 2.404631 9.239677 4.504097 3.813784 5.889050 6.583227 1.530788 4.862618 6.159819 0.000000 8.186462 5.632993 9.489115 1.938258 7.086070 5.477941 9.965934 10.379521 3.800835 4.362122 9.742222 5.823897 4.984057 7.124802 7.636837 3.532952 5.724193 7.025346 2.951314 0.000000 7.290549 5.157358 8.515112 2.904034 6.735364 4.751837 9.004857 9.516056 3.515040 4.378061 8.567181 5.144143 4.369503 6.308140 6.741069 3.611640 4.998147 6.165363 3.661613 1.507480 0.000000 6.913127 6.107643 8.555138 3.631091 7.712858 5.686794 9.236649 9.487064 4.158689 5.538769 8.366640 5.716762 4.789051 6.710115 6.868306 4.641001 5.026240 6.103594 4.747453 2.540183 1.421203 0.000000 7.161408 4.147256 7.818798 3.786212 5.729562 3.458035 8.095584 8.984138 3.402205 3.743142 7.892460 4.390188 3.986681 5.496429 6.123456 3.358610 4.832840 5.831314 3.869131 2.546244 1.419174 2.445224 0.000000 6.383415 6.214364 7.921373 4.864554 7.814039 5.617351 8.617163 8.935129 4.626371 6.077126 7.473312 5.636076 4.858007 6.387301 6.412434 5.306962 4.897208 5.711432 5.748179 3.839703 2.460551 1.411849 2.823828 0.000000 6.642428 4.294016 7.109499 4.979483 5.856352 3.335341 7.370824 8.388845 3.952129 4.494823 6.929279 4.273921 4.059186 5.086475 5.596658 4.224752 4.688780 5.409333 5.042943 3.845524 2.461531 2.826360 1.413099 2.448090 0.000000 6.234340 5.401074 7.166692 5.431095 6.960007 4.575513 7.661268 8.363591 4.534676 5.630022 6.692568 4.953189 4.511636 5.584171 5.757514 5.130742 4.724391 5.346614 5.874376 4.352316 2.844941 2.450325 2.448322 1.416101 1.413906 0.000000 4.981312 2.974481 2.863194 7.665521 2.979364 3.620138 2.369584 4.133909 4.654479 4.680966 4.015701 2.191657 3.469534 1.097550 2.166910 5.074754 3.937192 3.435723 6.593626 7.891680 7.073396 7.559218 6.113151 7.192517 5.642951 6.248132 0.000000 5.226427 4.134648 6.691369 2.452107 5.439119 4.770314 7.414016 7.300620 1.032959 3.300555 7.256018 3.385339 2.107063 4.571167 4.806151 2.039454 2.631422 4.025266 2.519372 3.392180 3.212107 3.644192 3.515990 4.268850 4.153276 4.495631 5.542858 0.000000 2.868999 5.039892 5.087551 4.718426 6.155622 5.702849 6.226642 5.438838 2.674687 5.028897 5.487884 3.436278 2.186798 3.934167 3.428901 4.055093 1.094411 2.166489 4.878101 5.502329 4.868651 4.697300 5.014323 4.680398 4.990077 4.827643 5.031475 2.428981 0.000000 8.531739 4.366667 9.161971 2.489389 5.335692 4.861302 9.371139 9.948001 3.350318 2.497203 9.947177 5.092996 4.621780 6.486971 7.329010 2.156477 5.785339 7.036792 1.099321 3.012194 3.884068 5.145622 3.959596 6.184522 5.236414 6.224670 7.069965 3.508692 5.880531 0.000000 7.756437 4.696824 8.680782 2.416866 5.504039 5.635580 9.084194 9.197270 2.943794 2.937077 9.627823 4.904026 4.194167 6.223361 6.857099 2.165415 5.136380 6.404845 1.104272 3.890878 4.674278 5.647553 4.940331 6.652280 6.058556 6.832178 6.929926 2.951089 5.100327 1.789108 0.000000 8.895070 5.456770 9.872776 2.470502 6.810954 5.240606 10.185695 10.831631 4.168047 4.072402 10.219201 6.000953 5.369995 7.342597 8.032539 3.533597 6.312369 7.583778 2.867260 1.102170 2.187556 3.446232 2.712199 4.627123 4.111882 4.895020 7.996816 3.987782 6.235945 2.522834 3.847257 0.000000 8.850436 6.732855 10.396223 2.418616 8.186165 6.538854 10.949566 11.242015 4.749062 5.438087 10.561765 6.853428 5.928545 8.129532 8.551765 4.565693 6.526322 7.837373 3.811738 1.102328 2.183527 2.732545 3.417978 4.118594 4.605398 4.886135 8.930249 4.188627 6.164066 3.848588 4.619744 1.793097 0.000000 4.501989 6.834286 2.363466 10.340349 7.173685 6.832386 2.687069 3.456787 7.504546 8.420523 1.033132 5.559081 6.148980 4.333195 3.609884 8.423408 5.631948 4.399152 9.876131 10.334101 9.114326 8.961037 8.321151 8.006283 7.274342 7.094775 4.236088 8.015089 6.399650 10.509781 10.310768 10.745625 11.177321 0.000000 3.237079 7.357729 2.380509 10.054934 7.826509 7.567958 3.556851 2.782599 7.331963 8.688565 1.032029 5.761012 5.991907 4.647760 3.483959 8.445152 5.111892 3.782957 9.793061 10.256638 9.092516 8.767027 8.543369 7.857031 7.597854 7.217666 4.897576 7.666820 5.666007 10.568511 10.131014 10.813747 11.019082 1.735461 0.000000 7.317106 6.997615 9.290400 3.607425 8.580089 6.700977 10.083524 10.097664 4.720396 6.252167 9.102195 6.527926 5.456817 7.536320 7.593324 5.226268 5.555792 6.684766 5.075542 2.745706 2.182994 1.097361 3.440792 2.176682 3.923715 3.443345 8.443902 4.009195 5.029225 5.518867 5.863591 3.774813 2.539728 9.759200 9.412827 0.000000 7.726960 3.628231 8.045477 3.896286 5.112494 2.928682 8.144358 9.236878 3.484601 3.076400 8.304844 4.326874 4.152863 5.510208 6.353148 3.018622 5.240858 6.233648 3.520642 2.771494 2.189901 3.446238 1.096701 3.920364 2.166428 3.433846 6.001771 3.807762 5.548786 3.368371 4.602357 2.508733 3.749822 8.681680 9.030627 4.357226 0.000000 6.412343 7.163007 8.237320 5.622013 8.741796 6.595816 9.061663 9.165754 5.439946 7.084252 7.603316 6.404490 5.566762 7.023864 6.853537 6.251123 5.351725 6.043369 6.663159 4.714998 3.451236 2.176128 3.919629 1.095855 3.441752 2.181551 7.857470 4.986605 5.006024 7.164539 7.504473 5.580059 4.824565 8.158621 7.863734 2.503241 5.016134 0.000000 6.848749 3.902236 6.778866 5.778393 5.345703 2.660046 6.818592 8.179711 4.367661 4.494482 6.616256 4.099236 4.254678 4.752921 5.417018 4.526522 4.986736 5.507737 5.531144 4.711135 3.443732 3.920459 2.166328 3.447232 1.094333 2.188832 5.116114 4.785993 5.491645 5.640976 6.523704 4.797038 5.543396 6.826951 7.389367 5.017817 2.471986 4.356688 0.000000 6.138459 5.872180 6.894619 6.474947 7.344884 4.962090 7.375001 8.144385 5.295418 6.390760 6.171807 5.301888 5.015810 5.673259 5.721216 5.979729 5.060749 5.410438 6.852169 5.447902 3.940539 3.443060 3.441710 2.182263 2.180342 1.095598 6.254979 5.323258 5.241035 7.223361 7.781923 5.971938 5.962296 6.484378 6.680927 4.347742 4.336410 2.514031 2.527460 0.000000 C15H14ClN3O4S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.8261999999998 AuxInfo=1/0/N:26,24,25,22,23,17,14,20,19,21,18,13,15,12,16,1,11,9,10,7,8,5,6,4,3,2/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1,21.1,22.1,23.1/rA:40ClSSSO1O1O1O1NN2NC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2;s3;s2;s9s12;s12;s3s14;s9s10;s13;s1s15s17;s4s16;s4;s20;s21;s21;s22;s23;s24s25;s14;s9;s17;s19;s19;s20;s20;s11;s11;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2378065 0.1000009 0.0887950 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= 20100 NPrTT= 99374 LenC2= 16316 LenP2D= 48393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.78D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 305 305 305 305 305 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2696.31862297032 -2693.67731334317 2.641309627154 -2695.55073458840 -1.873421245227 -2690.14881390156 5.401920686835 -2697.23341166742 -7.084597765860 -2697.14782297656 0.085588690863 -2697.05863392698 0.089189049580 -2697.39466026574 -0.336026338763 -2697.40464738460 -0.009987118863 -2697.40808150455 -0.003434119950 -2697.40861560081 -0.000534096258 -2697.40867484174 -0.000059240927 -2697.40867883987 -0.000003998135 -2697.40868106093 -0.000002221053 -2697.40908231775 -0.000401256818 -2697.40908268819 -0.000000370444 -2697.40908209903 0.000000589158 -2697.40908324359 -0.000001144556 -2697.40908343983 -0.000000196239 -2697.40908344832 -0.000000008493 -2697.40908345061 -0.000000002288 -2697.40908345088 -0.000000000269 -2697.40908345101 -0.000000000129 -2697.40908345097 0.000000000033 -2697.40908345090 0.000000000071 -2697.40908345 25 2.688093583276e+03 -1.247438401921e+04 4.032626202343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335820510. IVT= 332110 IEndB= 332110 NGot= 2818572288 MDV= 1499289699 LenX= 1499289699 LenY= 1499186858 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335500556. 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 7.63D+02 7.25D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 3.97D+02 2.97D+00. 120 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 1.77D+00 1.48D-01. 120 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 2.97D-03 4.29D-03. 110 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 1.14D-06 6.05D-05. 26 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 1.14D-10 6.14D-07. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 2.02D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 619 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.349 17.763 278.890 -36.456 15.065 215.191 630.169 23.966 663.349 -84.436 88.070 518.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5608.900S 2017-04-17T09:12:01.000+02:00 -100.74824 -88.33374 -88.31535 -88.12175 -18.78729 -18.78661 -18.77938 -18.77740 -14.09677 -14.05162 -14.05047 -10.03958 -10.02771 -10.02739 -9.99531 -9.99057 -9.97686 -9.97662 -9.97401 -9.96126 -9.93879 -9.92567 -9.92440 -9.92194 -9.92037 -9.91722 -9.22711 -7.92403 -7.90643 -7.72216 -7.05336 -7.03894 -7.03843 -5.94349 -5.94262 -5.94134 -5.92587 -5.92476 -5.92382 -5.74543 -5.74068 -5.73151 -1.00383 -0.99230 -0.95423 -0.90548 -0.89223 -0.87290 -0.85260 -0.83988 -0.81649 -0.79970 -0.77309 -0.75223 -0.74133 -0.71967 -0.69058 -0.68002 -0.66195 -0.65555 -0.62471 -0.61832 -0.59296 -0.56278 -0.55432 -0.55004 -0.54109 -0.52093 -0.49915 -0.49661 -0.47728 -0.47463 -0.46944 -0.46039 -0.45587 -0.44756 -0.43797 -0.43483 -0.42932 -0.42612 -0.41453 -0.41042 -0.40673 -0.39714 -0.39120 -0.39094 -0.38696 -0.38421 -0.37132 -0.34307 -0.33523 -0.32582 -0.31693 -0.31466 -0.31216 -0.31104 -0.30755 -0.29318 -0.27827 -0.27382 -0.26649 -0.26414 -0.26228 -0.25649 -0.25362 -0.25249 -0.24904 -0.24389 -0.24338 -0.23604 -0.23182 -0.11958 -0.11438 -0.10571 -0.10551 -0.07505 -0.06991 -0.06216 -0.05636 -0.05245 -0.04262 -0.02649 -0.01325 -0.01074 -0.01025 -0.00381 0.01998 0.03507 0.04527 0.05922 0.06704 0.07879 0.08086 0.09936 0.10299 0.10953 0.11701 0.11876 0.12178 0.12628 0.13099 0.13711 0.14165 0.15347 0.15445 0.16569 0.16960 0.17973 0.18704 0.19445 0.20719 0.22020 0.22184 0.24152 0.24581 0.24857 0.26276 0.26480 0.26790 0.27451 0.27835 0.28604 0.28966 0.29775 0.30149 0.31007 0.31479 0.31955 0.32187 0.32862 0.33267 0.34094 0.34328 0.34554 0.34997 0.35393 0.36374 0.37101 0.37295 0.37502 0.38078 0.38584 0.39183 0.39918 0.40243 0.40959 0.42062 0.42219 0.43471 0.44138 0.44333 0.45358 0.45629 0.46725 0.47288 0.48401 0.48742 0.49122 0.50380 0.50705 0.52492 0.52966 0.53104 0.54270 0.54987 0.55936 0.56451 0.57511 0.58865 0.59367 0.60306 0.60642 0.61495 0.62141 0.62872 0.64241 0.64673 0.65666 0.66360 0.67071 0.68102 0.68387 0.68700 0.70627 0.71153 0.71677 0.72397 0.74282 0.74701 0.75420 0.76967 0.78224 0.79016 0.80049 0.81386 0.82315 0.83481 0.83703 0.85524 0.86717 0.87947 0.89521 0.90471 0.90820 0.91851 0.92237 0.92976 0.94755 0.94988 0.96213 0.97458 1.00064 1.00417 1.02136 1.02613 1.04141 1.07788 1.08618 1.08837 1.09973 1.10892 1.13048 1.13218 1.13791 1.19340 1.20964 1.24924 1.27011 1.30493 1.31706 1.33872 1.36454 1.37830 1.38989 1.47811 1.49640 1.53284 1.55127 5.01954 5.03541 5.05816 5.06240 5.07898 5.11544 5.14004 5.15016 5.21360 5.84654 5.86974 5.88788 7.31819 7.41017 7.43869 8.81452 22.22049 22.28625 22.40467 22.47894 22.50926 22.54263 22.54725 22.55978 22.60075 22.62641 22.64739 22.65115 22.65737 22.74191 22.76284 31.35929 31.47543 31.49382 41.40076 41.40794 41.43027 41.43277 191.55438 191.65355 191.69111 217.71821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S S S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.018144 0.895592 0.952310 0.143756 -0.490502 -0.512722 -0.528938 -0.500912 -0.435653 -0.241691 -0.711788 -0.295490 0.689327 -0.226260 -0.006413 0.226176 -0.382007 -0.080698 -0.771047 -0.845047 0.521197 -0.382116 -0.389586 -0.223919 -0.222123 -0.246780 0.336430 0.333229 0.280172 0.300491 0.302829 0.278192 0.280938 0.350172 0.338513 0.236943 0.268487 0.230593 0.273482 0.236718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S S S O O O O N N N C C C C C C C C C C C C C C C 0.018144 0.895592 0.952310 0.143756 -0.490502 -0.512722 -0.528938 -0.500912 -0.102424 -0.241691 -0.023102 -0.295490 0.689327 0.110170 -0.006413 0.226176 -0.101835 -0.080698 -0.167726 -0.285917 0.521197 -0.145174 -0.121099 0.006674 0.051359 -0.010062 0.00000 1.78596863e+00 -3.27148176e+00 -6.12981410e-01 3.39348850e+02 1.77633829e+01 2.78889713e+02 -3.64557633e+01 1.50646865e+01 2.15190771e+02 -10.5564 -3.3048 0.0016 0.0021 0.0025 2.2169 7.3787 19.5420 25.7091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.3200 18.8314 25.6831 47.5185 54.1145 62.9275 71.3874 80.8333 87.5431 99.9096 118.4444 132.7486 140.7485 154.7720 162.8485 188.9776 203.0546 214.3987 217.5750 229.2984 251.4058 270.2771 275.6176 289.0311 293.7800 315.9114 332.6446 341.1132 373.3767 395.2124 405.0182 405.4307 432.4369 449.2979 459.1165 460.4702 474.9004 492.3869 515.8627 547.2709 565.9546 599.9822 610.3266 616.1179 651.4371 660.4809 706.8328 722.5534 732.2758 745.6205 748.5041 776.2530 786.7451 804.7307 809.8163 822.6123 841.7721 860.5897 878.1144 893.7402 913.2564 919.0680 933.2736 933.7495 956.3651 971.0436 984.4133 989.3739 1006.7453 1018.6615 1025.3112 1074.0638 1080.9436 1098.5641 1140.2541 1174.7211 1179.0545 1189.5828 1191.5639 1219.2496 1226.5920 1230.5824 1251.1567 1270.5406 1327.6770 1333.6240 1382.8055 1401.8041 1416.6837 1440.7642 1445.7253 1447.6361 1482.5558 1488.5551 1528.7480 1535.3427 1573.0377 1590.2791 1600.0453 1609.5314 3034.0513 3037.6314 3109.3283 3117.4086 3126.0248 3129.9044 3131.4799 3137.3555 3154.4900 3158.5615 3173.0595 3354.2275 3378.1712 3548.8947 7.0191 4.1584 10.4231 6.4303 7.1193 9.3509 4.5162 10.2269 7.6111 8.7246 6.5958 3.7275 4.7010 3.1459 7.4569 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