Gaussian 09 GINC-KIMIK2076 CBGUSER 000178426 EM64L-G09RevD.01 13-Sep-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 334.28719999999976 0 1 AuxInfo=1/0/N:20,25,17,18,23,24,14,15,21,22,13,10,12,19,7,8,16,9,11,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:42SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s16;s17s18;s19;s19;s21;s22;s23s24;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15915.inp" -scrdir="/scratch/" chk=000178426.chk nprocshared=4 mem=3GB #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 000178426 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 8 11 9 16 9 10 11 7 16 32 11 13 8 9 26 12 27 13 28 29 14 15 30 31 17 33 18 34 19 20 35 20 36 21 22 37 23 38 24 39 25 40 25 41 42 1.8271 1.7266 1.2328 1.2282 1.4001 1.4359 1.3899 1.4464 1.3851 1.0148 1.2952 1.4804 1.5354 1.5278 1.0978 1.5194 1.099 1.5179 1.0952 1.0949 1.3933 1.3933 1.0953 1.0948 1.3949 1.0865 1.395 1.0848 1.4856 1.3947 1.086 1.395 1.0861 1.3794 1.3794 1.086 1.3949 1.0859 1.395 1.0851 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 9 9 10 7 7 16 11 5 5 5 8 8 9 1 1 1 7 7 12 2 2 4 4 4 4 13 13 28 1 1 4 8 8 14 6 6 6 10 10 30 12 12 17 12 12 18 3 3 5 14 14 20 15 15 20 16 16 21 17 17 18 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 11 10 11 11 16 32 32 13 8 9 26 9 26 26 7 12 27 12 27 27 4 7 7 13 28 29 28 29 29 4 6 6 14 15 15 10 30 31 30 31 31 17 33 33 18 34 34 5 19 19 20 35 35 20 36 36 21 22 22 18 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 99.7851 121.8071 131.4358 106.7557 122.3668 116.7881 120.3005 105.2738 110.9377 105.5583 108.9077 113.1897 111.99 105.9045 109.2752 109.5604 107.1493 114.3753 108.347 107.8767 122.9047 122.1215 114.823 103.9397 109.1771 110.2412 112.3044 112.7424 108.3455 120.2832 122.5726 117.144 119.8785 119.8829 120.2385 106.6915 109.5017 110.1267 111.1056 111.2575 108.1536 119.8802 120.8575 119.2623 119.8754 122.5503 117.5564 124.9436 119.2417 115.8049 120.0028 119.9993 119.9979 119.9989 120.0289 119.9713 118.8653 118.8688 122.2659 120.0041 120.0057 119.9901 118.867 122.0457 119.0864 118.8606 123.373 117.7311 120.002 120.0072 119.9908 120.0002 120.0327 119.9651 120.0042 119.9995 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 11 11 11 8 8 10 10 11 11 9 9 9 11 11 11 9 9 10 10 16 16 16 32 32 32 7 7 32 32 13 13 11 11 11 5 5 5 9 9 9 26 26 26 5 5 8 8 26 26 1 1 7 7 27 27 4 4 4 28 28 28 29 29 29 8 8 15 15 8 8 14 14 12 12 33 33 12 12 34 34 3 3 5 5 14 14 35 35 15 15 36 36 16 16 22 22 16 16 21 21 19 19 38 38 19 19 39 39 21 21 40 40 22 22 41 41 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 8 8 8 11 11 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 16 16 16 16 11 11 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 12 27 4 6 2 7 2 7 13 28 29 13 28 29 1 6 1 6 8 9 26 8 9 26 3 19 3 19 1 4 10 30 31 1 12 27 1 12 27 1 12 27 2 4 2 4 2 4 14 15 14 15 14 15 6 30 31 6 30 31 6 30 31 17 33 17 33 18 34 18 34 20 35 20 35 20 36 20 36 21 22 21 22 18 37 18 37 17 37 17 37 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42 52.4213 178.4543 -64.7655 -22.2989 157.8687 2.1598 177.7788 -178.3442 -2.7253 -176.4749 63.5024 -55.4064 3.9198 -116.1029 124.9883 -1.5716 178.2696 177.981 -2.1778 -151.7823 85.2489 -28.0825 36.6677 -86.3011 160.3675 0.0021 -178.8412 171.2633 -7.58 179.0757 -0.7616 3.2295 -117.1018 124.0943 177.2631 54.0438 -66.3087 -64.2907 172.49 52.1375 55.3464 -67.8729 171.7746 -24.7955 159.5474 -146.3173 38.0257 90.6145 -85.0426 86.9596 -93.0589 -149.975 30.0064 -29.3612 150.6203 -4.3948 114.9009 -124.5345 113.487 -127.2173 -6.6528 -123.7726 -4.4769 116.0876 179.9921 -0.0317 0.0107 179.9869 -179.984 1.5936 -0.0026 -178.425 -0.0126 179.9736 -179.9892 -0.0031 -0.0036 -179.6652 178.4965 -1.1651 -25.8853 154.0801 153.0281 -27.0065 0.0064 179.9193 -179.9797 -0.0669 0.0017 -179.9112 179.6635 -0.2494 179.9901 -0.3523 0.0259 179.6836 -179.9879 -2.1993 -0.0238 177.7648 -0.0223 179.9378 -179.6902 0.2699 0.0179 179.5115 -177.8957 1.5979 0.0173 -179.894 -179.9428 0.1459 -0.0151 179.8962 -179.5091 0.4023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 252 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 15148 LenP2D= 46991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.25D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00312 0.00701 0.00893 0.00974 0.01028 0.01454 0.01501 0.01603 0.01679 0.01916 0.01986 0.02136 0.02155 0.02155 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02165 0.02166 0.02174 0.02200 0.02204 0.02250 0.02274 0.02340 0.02836 0.04102 0.04433 0.04620 0.04789 0.04805 0.05368 0.05626 0.05988 0.06191 0.06861 0.08534 0.08804 0.08883 0.11172 0.11662 0.14178 0.15174 0.15733 0.15945 0.15997 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16159 0.16420 0.18920 0.19881 0.21802 0.21982 0.21995 0.22001 0.22021 0.22747 0.23347 0.23541 0.23724 0.24750 0.24856 0.25068 0.25350 0.25672 0.26477 0.27710 0.28712 0.29725 0.29929 0.30662 0.33404 0.33732 0.33850 0.34204 0.34206 0.34218 0.34265 0.34490 0.35064 0.35221 0.35263 0.35265 0.35270 0.35276 0.35280 0.35283 0.35411 0.35489 0.36239 0.39245 0.40651 0.42199 0.42398 0.42510 0.42798 0.43385 0.44317 0.45467 0.46389 0.46483 0.46494 0.46504 0.46770 0.47432 0.47806 0.48806 0.50222 0.65161 0.86257 0.90847 RFO step: Lambda=-3.52627697D-07. 1 2 3 0.00236746 0.00000385 0.00000000 0.00000285 0.00000129 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.67019 3.41559 2.39818 2.40547 2.61747 2.82372 2.71289 2.75971 2.63706 1.93695 2.46673 2.84147 2.94854 2.92721 2.09732 2.86045 2.08703 2.96087 2.08585 2.08214 2.68119 2.68166 2.08817 2.08386 2.66816 2.07349 2.66677 2.06846 2.83888 2.67174 2.07028 2.67292 2.06975 2.68071 2.68301 2.07064 2.66384 2.06896 2.66786 2.07128 2.67490 2.06994 2.67273 2.07007 2.07057 1.71226 2.13427 2.26683 1.88204 2.09861 2.01893 2.06377 1.87164 1.98807 1.88178 1.86623 1.92702 1.89169 1.90706 1.86555 1.86590 1.83948 2.04337 1.92158 1.91551 2.11464 2.12792 2.04063 1.77243 1.91816 1.91314 1.97629 1.99089 1.88956 2.10882 2.15976 2.01452 2.07390 2.13000 2.07877 1.86689 1.89913 1.89951 1.95597 1.95893 1.88214 2.10663 2.08607 2.09048 2.09700 2.09961 2.08612 2.12326 2.13186 2.02805 2.09258 2.09298 2.09762 2.10245 2.08533 2.09539 2.05248 2.14616 2.08438 2.08891 2.09678 2.09750 2.10018 2.06315 2.11985 2.09711 2.10282 2.08246 2.09560 2.09280 2.09478 2.09693 2.09145 2.09477 2.09199 2.09674 2.09442 0.90011 3.10132 -1.14427 -0.29222 2.83382 -0.11120 3.03173 3.04194 -0.09831 -2.98149 1.20475 -0.86996 0.15079 -1.94615 2.26233 -0.10670 3.04921 3.04515 -0.08213 -1.92607 2.21210 0.16320 1.69315 -0.45186 -2.50077 0.08901 -3.04655 2.74099 -0.39456 3.12120 -0.03517 0.13261 -1.98376 2.25274 2.94069 0.85026 -1.35307 -1.22240 2.97035 0.76702 0.86586 -1.22457 2.85529 -0.13341 3.00683 -2.31535 0.82489 1.88888 -1.25407 1.79867 -1.30829 -2.39427 0.78195 -0.18795 2.98827 -0.17039 1.90960 -2.25255 1.88503 -2.31817 -0.19713 -2.22660 -0.14661 1.97443 -3.11529 0.02479 -0.00729 3.13279 3.11388 -0.05998 0.00701 3.11634 0.00455 -3.13895 -3.13552 0.00416 -0.00405 3.13149 -3.11363 0.02191 -0.34634 2.77501 2.78918 -0.37265 -0.00147 3.14152 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-0.00009 -0.00021 0.00010 -0.00003 -0.00010 0.00003 -0.00008 0.00005 -0.00020 -0.00005 -0.00001 0.00014 0.00011 0.00012 -0.00008 -0.00007 0.00013 0.00000 -0.00002 -0.00016 0.00006 -0.00008 0.00006 -0.00009 -0.00016 -0.00008 -0.00002 0.00005 0.00006 -0.00001 0.00020 0.00013 -0.00060 0.00027 0.00011 0.00008 -0.00020 0.00011 0.00016 -0.00007 0.00026 0.00004 -0.00014 0.00016 -0.00007 -0.00002 0.00002 0.00017 0.00004 -0.00023 0.00009 -0.00012 0.00001 -0.00011 0.00006 -0.00011 -0.00001 0.00000 0.00006 -0.00004 -0.00032 0.00004 -0.00001 -0.00003 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00043 0.00042 -0.00004 -0.00036 0.00044 -0.00004 -0.00037 -0.00002 -0.00023 -0.00007 0.00003 0.00009 0.00032 -0.00016 0.00048 -0.00044 0.00037 -0.00007 -0.00005 -0.00022 -0.00009 0.00003 0.00006 -0.00008 -0.00034 0.00039 -0.00050 0.00027 0.00025 -0.00002 0.00012 -0.00009 -0.00002 -0.00002 0.00002 -0.00040 -0.00034 0.00061 -0.00018 0.00012 0.00019 0.00002 -0.00002 0.00000 -0.00002 0.00009 -0.00006 0.00050 -0.00004 -0.00046 -0.00003 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00039 -0.00054 0.00015 -0.00002 0.00004 -0.00003 -0.00011 0.00019 -0.00008 -0.00007 -0.00036 0.00043 0.00001 0.00003 -0.00004 -0.00004 0.00006 -0.00002 0.00005 -0.00005 0.00000 -0.00129 -0.00135 -0.00163 0.00029 0.00070 0.00217 0.00129 -0.00202 -0.00290 0.00071 0.00148 0.00114 0.00408 0.00485 0.00452 0.00191 0.00153 -0.00181 -0.00219 0.00024 0.00032 0.00052 0.00028 0.00036 0.00056 -0.00025 -0.00051 -0.00020 -0.00046 -0.00137 -0.00098 0.00361 0.00425 0.00387 0.00087 0.00112 0.00154 0.00069 0.00094 0.00136 0.00076 0.00100 0.00142 0.00018 0.00106 0.00045 0.00133 0.00009 0.00098 -0.00010 0.00046 0.00014 0.00070 -0.00019 0.00037 -0.00462 -0.00540 -0.00519 -0.00530 -0.00607 -0.00586 -0.00516 -0.00593 -0.00572 0.00038 0.00054 -0.00016 -0.00001 -0.00053 -0.00020 0.00003 0.00036 0.00017 0.00004 0.00002 -0.00011 0.00009 0.00013 -0.00024 -0.00020 -0.00242 -0.00259 -0.00216 -0.00233 -0.00005 -0.00022 0.00008 -0.00009 -0.00008 0.00009 -0.00012 0.00005 -0.00015 0.00007 0.00002 0.00024 0.00014 0.00016 -0.00003 -0.00002 0.00006 -0.00005 -0.00017 -0.00028 -0.00004 -0.00015 -0.00004 -0.00014 -0.00013 -0.00008 -0.00002 0.00004 0.00012 0.00007 0.00023 0.00017 3.66959 3.41586 2.39830 2.40554 2.61727 2.82383 2.71304 2.75964 2.63731 1.93699 2.46659 2.84162 2.94847 2.92719 2.09733 2.86062 2.08707 2.96064 2.08593 2.08201 2.68120 2.68155 2.08823 2.08376 2.66814 2.07349 2.66683 2.06842 2.83856 2.67178 2.07027 2.67289 2.06976 2.68068 2.68298 2.07062 2.66382 2.06896 2.66786 2.07126 2.67493 2.06995 2.67273 2.07007 2.07056 1.71269 2.13469 2.26679 1.88169 2.09905 2.01889 2.06340 1.87162 1.98784 1.88171 1.86626 1.92712 1.89201 1.90690 1.86603 1.86546 1.83985 2.04330 1.92153 1.91528 2.11455 2.12794 2.04070 1.77235 1.91783 1.91353 1.97579 1.99115 1.88980 2.10879 2.15988 2.01442 2.07389 2.12998 2.07880 1.86649 1.89880 1.90012 1.95578 1.95906 1.88233 2.10665 2.08606 2.09048 2.09698 2.09970 2.08607 2.12376 2.13181 2.02760 2.09255 2.09298 2.09765 2.10248 2.08531 2.09539 2.05287 2.14561 2.08453 2.08890 2.09682 2.09747 2.10007 2.06333 2.11977 2.09704 2.10246 2.08289 2.09561 2.09283 2.09474 2.09689 2.09151 2.09474 2.09204 2.09669 2.09442 0.89882 3.09997 -1.14590 -0.29193 2.83453 -0.10904 3.03303 3.03991 -0.10121 -2.98079 1.20622 -0.86882 0.15488 -1.94130 2.26684 -0.10478 3.05074 3.04334 -0.08432 -1.92584 2.21242 0.16372 1.69342 -0.45150 -2.50020 0.08875 -3.04706 2.74079 -0.39502 3.11983 -0.03615 0.13622 -1.97950 2.25661 2.94156 0.85138 -1.35153 -1.22171 2.97130 0.76838 0.86662 -1.22356 2.85671 -0.13323 3.00788 -2.31490 0.82622 1.88897 -1.25309 1.79857 -1.30784 -2.39413 0.78265 -0.18814 2.98864 -0.17501 1.90420 -2.25774 1.87973 -2.32424 -0.20299 -2.23175 -0.15254 1.96871 -3.11490 0.02532 -0.00745 3.13278 3.11335 -0.06018 0.00704 3.11670 0.00472 -3.13891 -3.13550 0.00405 -0.00396 3.13162 -3.11387 0.02171 -0.34876 2.77242 2.78702 -0.37498 -0.00152 3.14130 -3.14107 0.00176 0.00116 3.14152 -3.13439 0.00597 -3.14073 0.00515 0.02053 -3.11677 -3.13722 -0.03874 -0.01640 3.08209 -0.00901 3.13397 3.12815 -0.01204 0.00078 3.13229 -3.09819 0.03332 -0.00676 -3.13883 3.13343 0.00136 0.01087 -3.14023 -3.12063 0.01146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000024 0.009079 0.002368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.116179e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 8 11 9 16 9 10 11 7 16 32 11 13 8 9 26 12 27 13 28 29 14 15 30 31 17 33 18 34 19 20 35 20 36 21 22 37 23 38 24 39 25 40 25 41 42 1.9422 1.8075 1.2691 1.2729 1.3851 1.4942 1.4356 1.4604 1.3955 1.025 1.3053 1.5036 1.5603 1.549 1.1099 1.5137 1.1044 1.5668 1.1038 1.1018 1.4188 1.4191 1.105 1.1027 1.4119 1.0972 1.4112 1.0946 1.5023 1.4138 1.0955 1.4144 1.0953 1.4186 1.4198 1.0957 1.4096 1.0948 1.4118 1.0961 1.4155 1.0954 1.4143 1.0954 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 9 9 10 7 7 16 11 5 5 5 8 8 9 1 1 1 7 7 12 2 2 4 4 4 4 13 13 28 1 1 4 8 8 14 6 6 6 10 10 30 12 12 17 12 12 18 3 3 5 14 14 20 15 15 20 16 16 21 17 17 18 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 11 10 11 11 16 32 32 13 8 9 26 9 26 26 7 12 27 12 27 27 4 7 7 13 28 29 28 29 29 4 6 6 14 15 15 10 30 31 30 31 31 17 33 33 18 34 34 5 19 19 20 35 35 20 36 36 21 22 22 18 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 98.1051 122.2846 129.8796 107.8332 120.2415 115.6762 118.2452 107.2371 113.908 107.818 106.927 110.4103 108.3858 109.2665 106.8879 106.9083 105.3947 117.0766 110.0983 109.7505 121.1598 121.9206 116.9195 101.5527 109.9027 109.6148 113.233 114.0693 108.2636 120.8262 123.745 115.4234 118.8258 122.04 119.105 106.9649 108.8124 108.8337 112.0686 112.2387 107.8389 120.701 119.5233 119.7757 120.1494 120.299 119.5261 121.6536 122.1465 116.1989 119.8959 119.919 120.185 120.4615 119.4804 120.0572 117.5982 122.9659 119.4259 119.6859 120.1364 120.1776 120.3315 118.2097 121.4584 120.1553 120.4828 119.3164 120.069 119.9088 120.0221 120.1451 119.8312 120.0213 119.8622 120.1342 120.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 11 11 11 8 8 10 10 11 11 9 9 9 11 11 11 9 9 10 10 16 16 16 32 32 32 7 7 32 32 13 13 11 11 11 5 5 5 9 9 9 26 26 26 5 5 8 8 26 26 1 1 7 7 27 27 4 4 4 28 28 28 29 29 29 8 8 15 15 8 8 14 14 12 12 33 33 12 12 34 34 3 3 5 5 14 14 35 35 15 15 36 36 16 16 22 22 16 16 21 21 19 19 38 38 19 19 39 39 21 21 40 40 22 22 41 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 8 8 8 11 11 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 16 16 16 16 11 11 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 12 27 4 6 2 7 2 7 13 28 29 13 28 29 1 6 1 6 8 9 26 8 9 26 3 19 3 19 1 4 10 30 31 1 12 27 1 12 27 1 12 27 2 4 2 4 2 4 14 15 14 15 14 15 6 30 31 6 30 31 6 30 31 17 33 17 33 18 34 18 34 20 35 20 35 20 36 20 36 21 22 21 22 18 37 18 37 17 37 17 37 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 51.5726 177.6924 -65.5616 -16.7432 162.3661 -6.3715 173.7056 174.2901 -5.6328 -170.8268 69.0269 -49.845 8.6399 -111.5065 129.6217 -6.1132 174.7068 174.4743 -4.7057 -110.3559 126.7441 9.3505 97.0103 -25.8897 -143.2833 5.0996 -174.5543 157.047 -22.6069 178.8317 -2.0152 7.5978 -113.6609 129.0724 168.489 48.7161 -77.5253 -70.0385 170.1886 43.9472 49.6103 -70.1626 163.596 -7.6438 172.2784 -132.6595 47.2628 108.225 -71.8528 103.0563 -74.9597 -137.1817 44.8023 -10.7688 171.2152 -9.7626 109.412 -129.0616 108.0043 -132.8212 -11.2947 -127.5745 -8.3999 113.1265 -178.4928 1.4203 -0.4177 179.4955 178.4122 -3.4364 0.4016 178.553 0.2609 -179.8487 -179.652 0.2384 -0.2323 179.4211 -178.398 1.2554 -19.8436 158.9966 159.8085 -21.3513 -0.0844 179.996 -179.9745 0.1059 0.0711 179.9907 -179.5803 0.3393 -179.9419 0.2908 1.1753 -178.592 -179.7578 -2.2285 -0.9379 176.5914 -0.5199 179.5667 179.2397 -0.6737 0.0471 179.4757 -177.511 1.9176 -0.38 -179.8375 179.5333 0.0758 0.6158 -179.9261 -178.8118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28719999999976 AuxInfo=1/0/N:20,25,17,18,23,24,14,15,21,22,13,10,12,19,7,8,16,9,11,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:42SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s16;s17s18;s19;s19;s21;s22;s23s24;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.450402 0.000000 5.418019 3.172881 0.000000 2.708045 2.314133 4.646813 0.000000 4.062708 2.646036 2.318561 3.625217 0.000000 2.658347 4.593680 6.691446 2.291717 5.604654 0.000000 2.747381 2.420061 2.870934 2.467877 1.446427 4.267853 0.000000 1.827126 3.647828 4.277984 2.860173 2.457024 3.943541 1.535428 0.000000 3.217759 1.232759 3.379323 1.400095 2.368908 3.647098 1.527788 2.557172 0.000000 3.919751 2.832967 5.621773 1.435891 4.825322 2.405540 3.824103 4.257878 2.478152 0.000000 1.726646 3.640148 5.507888 1.389900 4.333857 1.295199 2.981828 2.718830 2.543172 2.268108 0.000000 2.739675 4.896887 4.670911 4.359687 2.953616 5.246800 2.567435 1.519390 3.921936 5.770344 4.090039 0.000000 3.892192 4.278315 6.829558 2.327243 5.947504 1.480412 4.750881 4.803619 3.678912 1.517940 2.208932 6.250012 0.000000 3.490645 5.968199 5.936717 5.309078 4.027439 5.903674 3.800958 2.521668 5.006456 6.642604 4.890468 1.393251 6.989022 0.000000 3.553575 5.299213 4.194408 5.070628 3.110078 6.094396 2.931913 2.521774 4.446229 6.505369 4.905467 1.393310 7.062573 2.416128 0.000000 5.181300 3.016854 1.228241 4.522196 1.385056 6.617278 2.481027 3.724316 3.161887 5.585595 5.371740 4.041168 6.820562 5.166213 3.769634 0.000000 4.691809 7.170733 6.668902 6.642875 4.968733 7.200853 4.933187 3.805269 6.259747 8.003198 6.204083 2.413190 8.338296 1.394944 2.789875 5.911840 0.000000 4.738870 6.624315 5.179087 6.453916 4.259138 7.358076 4.299446 3.805331 5.821411 7.889685 6.215954 2.413199 8.400078 2.789812 1.394964 4.740254 2.415985 0.000000 6.461972 4.060987 2.344882 5.794937 2.432489 7.932556 3.797770 4.833784 4.408687 6.777219 6.688586 4.923515 8.082460 5.815287 4.631739 1.485648 6.373542 5.315706 0.000000 5.210440 7.453164 6.345370 7.131635 5.064372 7.841885 5.133703 4.305848 6.602711 8.550520 6.771297 2.786458 8.965673 2.415942 2.416146 5.730611 1.394705 1.394977 6.151540 0.000000 7.629127 4.667648 2.801686 6.672732 3.645063 8.893041 4.902562 6.091017 5.274989 7.489801 7.694996 6.258891 8.879689 7.189497 5.877138 2.467512 7.719633 6.514896 1.379426 7.414190 0.000000 6.668170 4.858995 3.536707 6.340168 2.813848 8.349263 4.243654 4.891673 5.029632 7.400108 7.091351 4.709951 8.628655 5.302888 4.543205 2.467575 5.702556 5.003803 1.379448 5.565739 2.416063 0.000000 8.836314 5.882404 4.179869 7.920315 4.787187 10.145520 6.137916 7.203604 6.524168 8.706698 8.944353 7.244070 10.118492 8.016077 6.871438 3.746586 8.413931 7.331589 2.388817 8.095770 1.394900 2.789816 0.000000 8.021401 6.035391 4.704247 7.642301 4.189146 9.672496 5.625678 6.222632 6.327491 8.629719 8.430724 5.957164 9.898991 6.378949 5.772142 3.746636 6.612297 6.028884 2.388807 6.445944 2.789720 1.394957 2.415906 0.000000 9.008314 6.474722 4.960886 8.346912 5.004815 10.496043 6.440510 7.259626 6.976415 9.219222 9.270021 7.115716 10.580851 7.665433 6.826736 4.243893 7.928387 7.120612 2.758245 7.670143 2.415880 2.416090 1.394690 1.394900 0.000000 2.918043 2.898145 2.538968 2.887336 2.080032 4.494291 1.097840 2.196624 2.111551 4.194721 3.267062 2.917806 5.022412 4.286518 2.831022 2.602587 5.269013 4.171746 4.053182 5.222753 5.029763 4.690219 6.343465 6.077807 6.786693 0.000000 2.393839 3.693063 4.863421 2.947033 2.744506 4.011249 2.151220 1.099030 2.725302 4.178561 2.907013 2.131103 4.749941 2.618703 3.356033 4.123152 3.989968 4.508293 5.037536 4.759446 6.304897 4.929336 7.313914 6.167773 7.255250 3.079247 0.000000 4.535912 2.890732 5.969130 2.072310 4.965350 3.121991 4.201204 4.591008 2.794030 1.095221 2.979395 6.100752 2.183017 6.846924 6.949676 5.764166 8.228104 8.313795 6.783347 8.878032 7.472123 7.311021 8.585894 8.446125 9.026088 4.782230 4.260020 0.000000 4.621495 2.778360 5.419684 2.085278 5.082314 3.197232 4.165918 4.902052 2.756626 1.094884 3.049982 6.376109 2.188129 7.382383 6.927599 5.589348 8.704283 8.322088 6.790693 9.118241 7.329331 7.591530 8.576753 8.801907 9.243244 4.340880 4.966111 1.775705 0.000000 4.527871 4.830945 7.202320 3.047138 6.629503 2.115153 5.393891 5.580040 4.322878 2.168210 2.930277 6.988642 1.095284 7.816764 7.664870 7.365962 9.130093 9.000450 8.684640 9.659744 9.391883 9.349003 10.675097 10.637448 11.244161 5.473264 5.671039 2.956841 2.336986 0.000000 4.586288 4.930169 7.692994 3.115550 6.630834 2.122670 5.523427 5.439069 4.416077 2.169769 2.981702 6.878225 1.094841 7.459173 7.821142 7.575885 8.827011 9.134958 8.749461 9.582195 9.557289 9.205026 10.733527 10.421177 11.128280 5.931527 5.187902 2.333548 2.904107 1.773573 0.000000 4.371554 3.093707 3.207513 4.007457 1.014819 5.905331 2.108344 2.609171 2.857885 5.150204 4.670106 2.990707 6.254583 3.757867 3.421843 2.089633 4.699373 4.435173 2.589231 4.985773 3.874154 2.506177 4.804207 3.788533 4.769972 2.962647 2.517404 5.102895 5.546198 7.052901 6.801141 0.000000 3.532607 6.064138 6.547396 5.224889 4.447221 5.629745 4.146051 2.734630 5.096910 6.438699 4.745645 2.162063 6.691636 1.086514 3.405667 5.714364 2.146645 3.876261 6.347569 3.395507 7.721499 5.796086 8.524631 6.829672 8.135203 4.803717 2.427143 6.527558 7.291652 7.600062 7.014187 4.031078 0.000000 3.658131 4.867243 3.399874 4.814495 2.885115 6.001858 2.635443 2.763686 4.101825 6.214425 4.796599 2.178196 6.853326 3.414731 1.084794 3.256972 3.873750 2.126694 4.300028 3.381958 5.415089 4.528336 6.526821 5.812289 6.695371 2.173132 3.739223 6.752659 6.476516 7.341182 7.712171 3.494794 4.325618 0.000000 5.465760 8.044541 7.690842 7.450230 5.894418 7.860434 5.888403 4.674454 7.138079 8.758975 6.950897 3.397642 9.021276 2.154109 3.875888 6.872723 1.086012 3.400132 7.231600 2.153879 8.576560 6.430817 9.175286 7.210133 8.567424 6.297547 4.684260 8.914295 9.528112 9.856249 9.415043 5.507620 2.469047 4.959682 0.000000 5.536303 7.164827 5.271032 7.149074 4.808736 8.114267 4.927392 4.674964 6.445874 8.574210 6.969145 3.397970 9.122201 3.875928 2.154536 5.007100 3.400011 1.086126 5.509113 2.153935 6.566109 5.300846 7.344741 6.239487 7.200876 4.608884 5.457645 9.055400 8.900541 9.641132 9.923394 5.106099 4.962368 2.440521 4.296776 0.000000 6.245399 8.489064 7.187753 8.214594 6.037788 8.884394 6.185844 5.391854 7.668098 9.635013 7.835947 3.872465 10.034372 3.400138 3.400229 6.594436 2.153957 2.154037 6.881756 1.086007 8.083653 6.214705 8.651927 6.937902 8.139405 6.228601 5.823927 9.961928 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7.325701 5.096965 8.814847 5.557972 5.211086 2.567843 6.072539 5.753920 1.419788 6.165385 2.450948 0.000000 8.820447 6.627341 4.271943 8.325084 4.892415 10.404083 6.215378 7.242233 6.981311 9.320602 9.175982 7.061602 10.582269 7.746867 6.652668 3.805389 8.030371 6.978912 2.453390 7.670949 1.409645 2.828163 0.000000 8.397224 5.966588 4.868574 7.798217 4.325847 9.961546 5.785811 6.555640 6.426457 8.765086 8.711274 6.421292 10.119782 6.761628 6.472691 3.851925 7.124487 6.848597 2.454122 7.167811 2.826034 1.411771 2.449014 0.000000 9.222427 6.788353 5.100683 8.634828 5.139700 10.793715 6.572960 7.479114 7.254554 9.591914 9.548923 7.296240 10.934257 7.768267 7.107454 4.336432 8.040220 7.401844 2.835272 7.866683 2.447497 2.449278 1.415498 1.414347 0.000000 2.854798 3.106835 2.297945 2.877546 2.075638 4.384949 1.109852 2.181449 2.183057 4.245860 3.177840 2.952800 4.962917 4.316229 2.996852 2.497310 5.359053 4.363036 3.980245 5.380357 4.851470 4.849152 6.219909 6.219834 6.804786 0.000000 2.476010 3.566160 4.658633 2.969745 2.944349 4.144797 2.199674 1.104411 2.676870 4.252937 2.993371 2.154250 4.894754 2.587829 3.459334 4.164028 3.997207 4.605087 5.251005 4.824226 6.564935 5.327054 7.696967 6.674630 7.747105 3.086128 0.000000 4.672134 2.940077 6.887858 2.138702 5.213375 3.155519 4.344084 4.711897 2.896462 1.103782 3.052741 6.215751 2.244480 6.902484 7.169056 6.418737 8.312163 8.532080 7.400261 9.041296 8.494199 7.556298 9.561832 8.743564 9.674768 4.901749 4.319905 0.000000 4.827813 2.770091 6.269673 2.133576 5.092394 3.297237 4.204148 5.005559 2.767932 1.101819 3.171949 6.484394 2.253242 7.464746 7.129033 6.022266 8.823884 8.539224 7.060512 9.302027 7.930333 7.506197 9.052712 8.687729 9.394986 4.397174 4.996897 1.787346 0.000000 4.631313 4.862524 7.475370 3.064723 6.633579 2.133912 5.375066 5.687929 4.309761 2.230916 2.956866 7.074947 1.105013 8.027285 7.655651 7.526776 9.332630 9.012499 8.801099 9.775319 9.659242 9.380188 10.913975 10.671436 11.377520 5.324708 5.774759 3.055041 2.435970 0.000000 4.731602 5.024344 8.177657 3.206610 6.887515 2.132488 5.667492 5.661008 4.519373 2.231316 3.054555 7.077272 1.102733 7.758667 7.942811 8.010096 9.110741 9.265445 9.220160 9.793226 10.263706 9.556075 11.464601 10.839547 11.728469 5.935172 5.416274 2.427861 2.963552 1.784279 0.000000 4.797913 2.311922 3.207231 3.841932 1.024987 6.013442 2.116704 3.105671 2.496824 4.892181 4.793225 3.759532 6.178015 4.510770 4.320897 2.086083 5.562238 5.405978 2.618371 5.951351 3.936993 2.657165 4.920335 3.974259 4.937100 2.918135 3.177523 4.955145 4.998236 6.800095 6.899616 0.000000 3.858676 5.704839 5.679811 5.254283 4.329102 6.014775 4.062293 2.715001 4.923341 6.512221 4.995722 2.179752 6.982728 1.097244 3.440604 5.213465 2.176280 3.915304 6.026029 3.439128 7.317412 5.863172 8.293346 7.044230 8.177999 4.772490 2.312309 6.492529 7.302808 7.885454 7.381559 4.606459 0.000000 3.418307 5.300285 2.418437 4.929700 3.252855 5.864233 2.890973 2.795630 4.366530 6.391265 4.711690 2.186136 6.838310 3.443192 1.094581 3.063031 3.924362 2.170729 4.344977 3.439725 5.038816 5.240030 6.354757 6.515164 6.998134 2.381328 3.846059 7.002072 6.694874 7.223550 7.746040 4.259328 4.351454 0.000000 5.684769 7.866922 6.589197 7.537321 5.903278 8.178508 5.919635 4.700704 7.095219 8.888256 7.165528 3.450205 9.291604 2.176419 3.925618 6.313504 1.095545 3.440519 6.874085 2.180982 7.940950 6.703343 8.754043 7.647947 8.627068 6.375041 4.668793 8.954007 9.621124 10.117280 9.743685 6.321686 2.503260 5.019891 0.000000 5.373927 7.572008 4.125902 7.299844 5.164876 8.047135 5.177059 4.734107 6.710563 8.784902 6.951104 3.441794 9.164521 3.913309 2.170797 4.701219 3.439286 1.095263 5.471850 2.179938 5.922422 6.178140 6.963217 7.179797 7.536641 4.840520 5.577289 9.316241 9.154740 9.590884 10.003145 6.073567 5.010549 2.489721 4.348053 0.000000 6.275448 8.628424 5.988346 8.354176 6.238671 9.016717 6.347646 5.449613 7.802361 9.826439 7.946005 3.936749 10.203463 3.439875 3.444901 6.116058 2.180619 2.181622 6.645377 1.095735 7.342196 6.851433 8.159534 7.718393 8.336404 6.407212 5.897252 10.133554 10.391891 10.836223 10.858424 6.922967 4.345210 4.342218 2.514784 2.513838 0.000000 7.377429 5.809701 2.526956 7.093275 3.999946 8.962414 4.991903 6.113453 5.884378 8.164324 7.781430 5.996929 9.242379 6.988279 5.352679 2.657462 7.372802 5.843619 2.163178 6.857074 1.094847 3.432438 2.190130 3.920522 3.449378 4.658848 6.815114 8.629494 7.878126 9.447524 10.222574 4.416346 7.674521 4.770887 8.283877 5.712447 7.453837 0.000000 6.482649 4.411354 4.035303 5.986305 2.649616 8.066557 4.020377 4.578809 4.681285 7.037419 6.813982 4.576815 8.320052 4.872230 4.970730 2.811367 5.493196 5.577604 2.189984 5.821935 3.448540 1.096074 3.923469 2.170206 3.437090 4.700976 4.560361 6.970542 7.160327 8.988861 8.978715 2.205456 5.021159 5.167065 6.048196 6.179366 6.571497 4.340235 0.000000 9.659890 7.507280 4.930214 9.178988 5.846918 11.220742 7.102415 8.170027 7.862185 10.146319 10.016214 7.962553 11.383022 8.693337 7.427166 4.672395 8.913724 7.682455 3.444754 8.436931 2.174109 3.923529 1.095368 3.442005 2.180594 6.989997 8.688593 10.442239 9.807478 11.639730 12.299922 5.929033 9.294480 7.047875 9.653038 7.533488 8.857077 2.527269 5.018745 0.000000 8.964488 6.453763 5.828977 8.319974 4.992160 10.485499 6.426620 7.065012 6.974966 9.230009 9.251760 6.929992 10.613752 7.080035 7.134763 4.739356 7.414808 7.464890 3.445535 7.603394 3.921378 2.175241 3.442182 1.095434 2.179604 6.990335 7.028347 9.084992 9.208189 11.237315 11.252673 4.498487 7.232914 7.299872 7.801005 7.879392 8.116149 5.015774 2.493573 4.347932 0.000000 10.304475 7.758644 6.172285 9.673642 6.211989 11.856006 7.652460 8.540078 8.289732 10.585801 10.616901 8.329033 11.959064 8.726344 8.140233 5.432024 8.928494 8.354974 3.930969 8.750127 3.440512 3.441368 2.182070 2.179609 1.095698 7.898303 8.766853 10.625355 10.363476 12.402867 12.733903 5.953622 9.110377 8.057184 9.446821 8.455957 9.143795 4.358836 4.339189 2.513617 2.510312 0.000000 0.2791367 0.1418867 0.1048010 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= 281 281 281 281 282 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 15032 LenP2D= 46395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.83D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 279 279 280 280 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1445.05102178531 -1444.25202347114 0.798998314167 -1445.04711911963 -0.795095648494 -1445.44126894786 -0.394149828225 -1445.48382939145 -0.042560443590 -1445.52157947361 -0.037750082164 -1445.52473683203 -0.003157358415 -1445.52509963038 -0.000362798355 -1445.52521022940 -0.000110599020 -1445.52523265280 -0.000022423397 -1445.52523867667 -0.000006023868 -1445.52517326290 0.000065413768 -1445.52518261841 -0.000009355506 -1445.52518093292 0.000001685484 -1445.52518308040 -0.000002147477 -1445.52518312335 -0.000000042951 -1445.52518312552 -0.000000002170 -1445.52518312557 -0.000000000053 -1445.52518312567 -0.000000000096 -1445.52518312566 0.000000000009 -1445.52518313 20 1.441214845309e+03 -7.927896526807e+03 2.770359277646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.08503323e-01 7.08774970e-01 -1.44613907e+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 41 42 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017899553 0.044925034 0.019167268 -0.011691195 -0.032283014 -0.008978147 0.023863802 -0.014923852 0.053580245 -0.025662964 -0.002941067 0.000190614 -0.004590162 0.010296431 0.004726688 0.014488266 0.002970937 -0.001803809 -0.008805553 -0.003445683 -0.005746823 -0.023130666 -0.001256844 -0.008308909 0.030763869 0.023589456 0.010862410 -0.006312989 -0.036483851 -0.008728207 0.005245534 0.006486762 -0.001625061 0.010679597 -0.023193139 0.001442425 0.018054381 -0.005000233 0.001830696 0.003072609 0.003305325 -0.010159941 -0.004622218 0.002635191 0.013891291 -0.013323418 0.007771896 -0.035841368 0.000903807 0.008238459 -0.008379597 -0.004729908 0.001658688 0.008566644 0.034947042 0.007153663 0.002622643 -0.006469356 0.011443310 0.001618037 -0.015880665 -0.018380379 0.008479025 -0.014675760 0.014879474 -0.018922415 -0.006609705 -0.008742159 0.004593393 -0.004536617 0.009398545 -0.009223517 -0.012318088 -0.000000314 -0.005956136 -0.001177664 0.002433272 0.006387786 0.001414747 -0.001530624 -0.005927454 -0.002005051 -0.005977350 -0.004506749 -0.002603386 -0.005404212 0.001534946 0.006013326 -0.001890046 0.003348150 0.005843527 0.000595973 -0.003445122 -0.003261410 -0.000917524 -0.003562377 0.004356504 -0.002651303 -0.005071985 0.000707981 -0.007380497 0.002080157 0.000483673 0.004579730 -0.004503569 -0.003370198 0.000600876 0.005166526 -0.003203821 0.005805245 0.000780931 0.006545862 -0.000518040 0.004229927 0.006169138 0.004491348 0.000890223 -0.004009816 -0.004673889 0.001705505 -0.002313842 0.004506074 -0.004359663 -0.006148767 -0.000171667 -0.002644683 0.053580245 0.012559702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1445.56060752576 -1445.56063650214 -0.000028976382 -1445.56063576778 0.000000734366 -1445.56063770234 -0.000001934562 -1445.56084882999 -0.000211127653 -1445.56085617748 -0.000007347486 -1445.56085376072 0.000002416753 -1445.56085650163 -0.000002740908 -1445.56085659868 -0.000000097048 -1445.56085659973 -0.000000001051 -1445.56085659991 -0.000000000182 -1445.56085659996 -0.000000000048 -1445.56085659999 -0.000000000027 -1445.56085660 13 1.439363342934e+03 -7.848280036726e+03 2.731893853491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74112 1.22722 0.97938 1.00599 1.09858 0.84480 1.79437 1.79462 1.80461 0.21132 0.21126 0.20986 0.64965 0.65377 0.77941 0.44734 0.47920 0.74255 1.13253 0.85917 0.97346 0.86604 1.25283 1.08909 1.03072 0.40764 0.29461 0.34215 1.13251 0.85919 0.96907 0.87512 1.30048 1.04030 1.03792 0.45134 0.39072 0.23633 1.15925 0.83094 0.83103 0.68590 0.97800 0.98053 1.11817 0.08757 0.14194 0.35538 1.15917 0.83106 0.82156 0.75555 0.94030 1.15666 1.01134 0.11263 0.44422 0.17813 1.15987 0.83022 0.88997 0.78497 1.02957 0.93731 0.91284 0.16356 0.05948 0.25704 1.17429 0.81400 0.72381 0.60398 0.78621 0.86471 0.96573 -0.00164 0.01551 0.16330 1.17445 0.81386 0.71125 0.86356 0.78580 0.88417 0.90307 0.14100 0.10268 0.33555 1.17451 0.81402 0.78456 0.27791 0.84585 0.86311 0.77770 0.09844 0.10936 0.12501 1.17434 0.81421 0.73801 0.62402 0.82913 0.84844 0.95126 0.06208 0.10911 0.19644 1.17448 0.81420 0.77637 0.44663 0.87416 0.84826 0.81939 0.11916 0.07328 0.20500 1.17437 0.81395 0.75266 0.38793 0.81711 0.86988 0.90530 0.07391 -0.14794 -0.23306 1.17434 0.81418 0.73510 0.66915 0.90025 0.80497 0.93003 0.13623 0.11558 0.22164 1.17440 0.81403 0.75361 0.55652 0.80942 0.89413 0.90545 0.21218 0.09450 0.21510 1.17438 0.81395 0.75481 0.56283 0.79006 0.92025 0.90239 0.16254 0.12871 0.14616 1.17454 0.81397 0.79317 0.25143 0.90221 0.73741 0.84670 0.06300 0.16147 0.05731 1.17441 0.81414 0.75491 0.52567 0.80022 0.90294 0.90292 0.16322 0.11291 0.07519 1.17441 0.81412 0.75570 0.53401 0.80303 0.88991 0.91245 0.21340 0.00586 0.14301 1.17435 0.81388 0.75311 0.47880 0.89085 0.80056 0.91503 -0.05697 0.18416 -0.21608 1.17443 0.81415 0.75658 0.53925 0.80048 0.90989 0.88833 0.20470 0.13842 0.01361 1.17440 0.81401 0.75578 0.56093 0.90555 0.75167 0.94710 0.04050 0.20520 0.18686 1.17439 0.81402 0.75190 0.56076 0.92216 0.77682 0.91100 0.12661 0.23572 0.08995 1.17441 0.81414 0.75581 0.52755 0.91927 0.76926 0.91692 0.07615 0.23656 0.03548 1.17441 0.81413 0.75547 0.52239 0.90281 0.77001 0.93192 -0.00674 0.21840 0.15055 1.17444 0.81415 0.75892 0.52520 0.92822 0.75832 0.90852 0.14463 0.21713 -0.00402 0.49758 0.19256 0.51265 0.18582 0.51244 0.23307 0.51101 0.22817 0.51189 0.24328 0.51274 0.24283 0.48632 0.18349 0.51633 0.25273 0.51092 0.20722 0.51588 0.25545 0.51540 0.24968 0.51557 0.25294 0.51022 0.21766 0.51620 0.24973 0.51538 0.25186 0.51555 0.25418 0.51539 0.25184 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.324966 -0.248251 -0.292969 -0.168718 -0.410603 -0.024821 -0.109896 -0.715391 0.129524 -0.347045 -0.150929 0.585902 -0.501463 -0.429331 -0.356071 0.198795 -0.226537 -0.245891 0.262311 -0.239837 -0.342013 -0.363321 -0.225552 -0.233357 -0.225512 0.309857 0.301529 0.254494 0.260815 0.244830 0.244435 0.330188 0.230934 0.281855 0.228677 0.234923 0.231489 0.272122 0.234068 0.232757 0.230265 0.232772 0.00000 -6.14190558e-01 -1.76706067e-01 -1.31162723e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5611 -0.4491 -3.3338 3.7085 -144.6796 -144.2034 -147.5989 -12.5534 -4.5653 -3.5326 0.8144 1.2906 -2.1049 -12.5534 -4.5653 -3.5326 -228.8761 15.1196 -21.0819 3.5547 -127.5635 -49.9291 -36.8234 -0.3755 9.7262 -1.2066 -8483.6907 -3867.8402 -928.9186 -9.0415 -200.7578 -180.9879 -316.0987 -50.1833 -237.7039 -1972.9635 -1514.1946 -816.3516 -54.9836 -95.8909 31.3792 0 -1445.5608566 4.208E-9 4.233E-5 0.6054585,0.9594999,-1.5649584,-9.3331255,-3.3941673,-2.6264147 C01 [X(C19H17N3O2S1)] -0.6141906 -0.1767061 -1.3116272 @ 0.000051612 0.000000337 0.000031574 0.000053690 0.000001527 0.000062270 -0.000068615 0.000015694 0.000107469 -0.000002155 0.000029204 0.000149346 -0.000007891 -0.000083781 0.000005579 -0.000023691 0.000025637 -0.000035463 0.000061803 0.000061069 0.000017738 -0.000117223 -0.000077104 -0.000018546 -0.000122348 0.000046640 -0.000155867 0.000051111 -0.000045006 0.000077600 0.000013118 0.000011256 -0.000041337 -0.000013687 0.000036129 0.000004489 -0.000003522 -0.000044171 -0.000097470 0.000013170 -0.000000343 0.000015161 0.000038755 -0.000064284 -0.000037932 0.000096841 0.000011524 -0.000122843 0.000004366 -0.000000064 -0.000022748 -0.000006913 0.000035438 0.000010726 -0.000088769 -0.000023059 0.000030045 -0.000016048 -0.000002778 0.000020481 0.000075842 0.000007677 -0.000025540 0.000054578 0.000016736 0.000026827 0.000000036 0.000009531 0.000025026 -0.000016150 -0.000004617 -0.000004451 -0.000005313 -0.000002164 -0.000009177 -0.000021403 -0.000029778 -0.000006026 0.000011668 0.000015174 -0.000020515 0.000016372 0.000051529 -0.000031105 0.000012380 -0.000004052 -0.000054375 -0.000015706 0.000011309 0.000026059 0.000001551 -0.000041882 0.000010732 -0.000017526 0.000032510 0.000009499 -0.000004595 0.000003995 -0.000004100 0.000012970 0.000012687 -0.000003911 0.000001477 -0.000000846 -0.000000230 0.000000323 0.000000075 0.000007894 0.000005277 -0.000002076 0.000009056 -0.000024818 -0.000006258 0.000009098 0.000013260 -0.000001449 0.000010798 -0.000005871 -0.000004020 0.000008360 -0.000005313 0.000005643 0.000003901 -0.000002645 -0.000003590 0.000011908 334.28719999999976 AuxInfo=1/0/N:20,25,17,18,23,24,14,15,21,22,13,10,12,19,7,8,16,9,11,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:42SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s16;s17s18;s19;s19;s21;s22;s23s24;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000178426 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H17N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.28719999999976 0 1 AuxInfo=1/0/N:20,25,17,18,23,24,14,15,21,22,13,10,12,19,7,8,16,9,11,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:42SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s16;s17s18;s19;s19;s21;s22;s23s24;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16715.inp" -scrdir="/scratch/" chk=000178426-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 000178426 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000076 0.049821 0.014537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.214288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2231.4619084690 292 680 292 92 92 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28719999999976 AuxInfo=1/0/N:20,25,17,18,23,24,14,15,21,22,13,10,12,19,7,8,16,9,11,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:42SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s16;s17s18;s19;s19;s21;s22;s23s24;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.550019 0.000000 4.883653 4.422663 0.000000 2.826153 2.312593 5.046007 0.000000 4.180571 2.690164 2.330669 3.706921 0.000000 2.755357 4.618832 6.678687 2.318151 5.713950 0.000000 2.822635 2.467543 2.806575 2.502138 1.460376 4.308456 0.000000 1.942181 3.615815 3.787391 2.934651 2.532618 4.090099 1.560302 0.000000 3.289363 1.269064 4.011758 1.385104 2.432394 3.651454 1.549012 2.553378 0.000000 4.095919 2.848371 6.321725 1.494247 4.954053 2.467939 3.910539 4.389624 2.522347 0.000000 1.807453 3.680853 5.472382 1.435599 4.438719 1.305336 3.022269 2.833515 2.555261 2.368037 0.000000 2.788075 4.900153 3.748455 4.430237 3.049035 5.368327 2.622189 1.513683 3.944814 5.897033 4.175315 0.000000 4.028241 4.319205 7.193248 2.371805 6.073105 1.503640 4.812715 4.962048 3.710567 1.566822 2.264523 6.388891 0.000000 3.697814 5.803280 4.962304 5.380256 4.022215 6.177714 3.803292 2.524929 4.949902 6.763193 5.078875 1.418825 7.224982 0.000000 3.428795 5.582160 3.133914 5.195308 3.410094 6.080578 3.141104 2.565953 4.642213 6.688586 4.910076 1.419074 7.133909 2.446535 0.000000 5.019888 3.742502 1.272918 4.804566 1.395470 6.715111 2.476449 3.535458 3.565120 6.039187 5.453428 3.629433 7.108507 4.665275 3.438909 0.000000 4.847799 7.088311 5.562485 6.739721 5.028065 7.448486 4.993397 3.832154 6.263811 8.147611 6.377865 2.460118 8.566857 1.411928 2.830081 5.379648 0.000000 4.641623 6.905528 4.013558 6.589846 4.549354 7.365138 4.505405 3.854334 6.020314 8.083036 6.240925 2.452931 8.487506 2.818069 1.411195 4.355483 2.445471 0.000000 6.443545 4.546446 2.431486 6.038446 2.460734 8.084732 3.821279 4.805981 4.702260 7.156490 6.824760 4.756985 8.363892 5.532297 4.575009 1.502272 6.066879 5.205861 0.000000 5.240847 7.570060 5.166587 7.260649 5.250960 7.973307 5.280580 4.353929 6.719813 8.732052 6.877562 2.841017 9.131051 2.445889 2.452749 5.250102 1.413825 1.414448 5.922372 0.000000 7.492755 5.595383 2.870584 7.097892 3.715716 9.101088 4.940288 6.008844 5.794597 8.162308 7.875721 5.883622 9.346133 6.722040 5.432388 2.498736 7.112604 5.906534 1.418568 6.741759 0.000000 6.987504 4.789367 3.700365 6.467814 2.926748 8.588194 4.384701 5.158591 5.108310 7.517094 7.325700 5.096964 8.814847 5.557972 5.211085 2.567843 6.072538 5.753920 1.419788 6.165385 2.450948 0.000000 8.820448 6.627342 4.271944 8.325084 4.892415 10.404084 6.215378 7.242234 6.981312 9.320602 9.175983 7.061602 10.582269 7.746867 6.652669 3.805390 8.030371 6.978913 2.453390 7.670950 1.409646 2.828163 0.000000 8.397224 5.966587 4.868574 7.798217 4.325847 9.961546 5.785810 6.555640 6.426457 8.765087 8.711274 6.421292 10.119782 6.761628 6.472691 3.851925 7.124487 6.848598 2.454122 7.167812 2.826034 1.411771 2.449014 0.000000 9.222428 6.788353 5.100683 8.634828 5.139700 10.793715 6.572959 7.479114 7.254554 9.591914 9.548923 7.296240 10.934257 7.768267 7.107454 4.336432 8.040219 7.401844 2.835273 7.866684 2.447498 2.449278 1.415498 1.414347 0.000000 2.854798 3.106835 2.297945 2.877546 2.075638 4.384949 1.109852 2.181449 2.183057 4.245860 3.177840 2.952800 4.962917 4.316229 2.996853 2.497310 5.359053 4.363036 3.980245 5.380358 4.851470 4.849152 6.219909 6.219834 6.804787 0.000000 2.476010 3.566160 4.658634 2.969745 2.944350 4.144797 2.199675 1.104411 2.676869 4.252937 2.993371 2.154251 4.894754 2.587828 3.459334 4.164028 3.997207 4.605087 5.251005 4.824226 6.564935 5.327055 7.696968 6.674630 7.747105 3.086128 0.000000 4.672134 2.940077 6.887857 2.138701 5.213375 3.155519 4.344084 4.711897 2.896461 1.103782 3.052740 6.215750 2.244479 6.902484 7.169056 6.418736 8.312163 8.532080 7.400261 9.041296 8.494199 7.556298 9.561832 8.743564 9.674768 4.901748 4.319905 0.000000 4.827814 2.770091 6.269673 2.133576 5.092394 3.297238 4.204148 5.005559 2.767933 1.101819 3.171950 6.484394 2.253242 7.464746 7.129033 6.022266 8.823884 8.539224 7.060512 9.302027 7.930333 7.506197 9.052712 8.687729 9.394986 4.397173 4.996897 1.787346 0.000000 4.631313 4.862524 7.475370 3.064723 6.633580 2.133912 5.375067 5.687929 4.309761 2.230915 2.956865 7.074948 1.105013 8.027284 7.655651 7.526776 9.332630 9.012499 8.801099 9.775319 9.659242 9.380188 10.913976 10.671436 11.377520 5.324707 5.774759 3.055041 2.435970 0.000000 4.731603 5.024344 8.177657 3.206611 6.887516 2.132488 5.667492 5.661008 4.519374 2.231316 3.054555 7.077273 1.102733 7.758667 7.942811 8.010096 9.110741 9.265446 9.220160 9.793226 10.263706 9.556075 11.464602 10.839547 11.728469 5.935172 5.416274 2.427861 2.963552 1.784278 0.000000 4.797913 2.311922 3.207231 3.841932 1.024987 6.013443 2.116704 3.105671 2.496824 4.892182 4.793225 3.759532 6.178015 4.510769 4.320896 2.086083 5.562237 5.405978 2.618371 5.951351 3.936993 2.657165 4.920336 3.974259 4.937100 2.918135 3.177523 4.955145 4.998236 6.800095 6.899616 0.000000 3.858676 5.704839 5.679811 5.254283 4.329102 6.014775 4.062293 2.715001 4.923341 6.512221 4.995722 2.179752 6.982729 1.097244 3.440604 5.213465 2.176280 3.915305 6.026029 3.439128 7.317412 5.863172 8.293347 7.044230 8.177998 4.772491 2.312309 6.492529 7.302808 7.885454 7.381560 4.606459 0.000000 3.418307 5.300285 2.418437 4.929699 3.252855 5.864234 2.890973 2.795630 4.366530 6.391265 4.711691 2.186135 6.838311 3.443192 1.094582 3.063031 3.924362 2.170729 4.344977 3.439725 5.038816 5.240030 6.354757 6.515164 6.998134 2.381328 3.846059 7.002071 6.694874 7.223550 7.746040 4.259328 4.351455 0.000000 5.684769 7.866922 6.589197 7.537321 5.903278 8.178508 5.919635 4.700704 7.095219 8.888257 7.165528 3.450205 9.291605 2.176419 3.925617 6.313503 1.095545 3.440519 6.874085 2.180982 7.940951 6.703343 8.754043 7.647947 8.627068 6.375041 4.668793 8.954006 9.621124 10.117280 9.743685 6.321686 2.503261 5.019891 0.000000 5.373927 7.572008 4.125902 7.299844 5.164877 8.047135 5.177059 4.734107 6.710563 8.784903 6.951104 3.441794 9.164521 3.913309 2.170797 4.701219 3.439285 1.095262 5.471851 2.179938 5.922423 6.178140 6.963219 7.179798 7.536642 4.840521 5.577290 9.316240 9.154740 9.590884 10.003145 6.073567 5.010549 2.489721 4.348053 0.000000 6.275448 8.628424 5.988347 8.354176 6.238672 9.016717 6.347646 5.449614 7.802361 9.826440 7.946006 3.936749 10.203464 3.439876 3.444901 6.116058 2.180619 2.181622 6.645378 1.095736 7.342197 6.851433 8.159534 7.718393 8.336404 6.407213 5.897253 10.133555 10.391892 10.836223 10.858425 6.922967 4.345210 4.342219 2.514784 2.513838 0.000000 7.377429 5.809702 2.526956 7.093275 3.999947 8.962415 4.991903 6.113454 5.884378 8.164325 7.781431 5.996929 9.242380 6.988280 5.352679 2.657463 7.372802 5.843619 2.163178 6.857075 1.094847 3.432438 2.190130 3.920522 3.449378 4.658849 6.815115 8.629494 7.878126 9.447525 10.222574 4.416347 7.674522 4.770887 8.283878 5.712448 7.453837 0.000000 6.482649 4.411354 4.035303 5.986305 2.649615 8.066557 4.020377 4.578809 4.681285 7.037419 6.813982 4.576815 8.320052 4.872231 4.970730 2.811367 5.493196 5.577604 2.189984 5.821936 3.448540 1.096074 3.923469 2.170206 3.437090 4.700976 4.560362 6.970542 7.160327 8.988861 8.978715 2.205456 5.021160 5.167065 6.048196 6.179367 6.571498 4.340235 0.000000 9.659891 7.507279 4.930214 9.178987 5.846917 11.220742 7.102414 8.170027 7.862185 10.146320 10.016214 7.962553 11.383022 8.693337 7.427166 4.672395 8.913724 7.682455 3.444754 8.436932 2.174109 3.923528 1.095367 3.442005 2.180595 6.989997 8.688593 10.442239 9.807477 11.639730 12.299922 5.929033 9.294480 7.047875 9.653038 7.533488 8.857077 2.527268 5.018745 0.000000 8.964488 6.453762 5.828978 8.319973 4.992160 10.485499 6.426620 7.065011 6.974966 9.230009 9.251760 6.929992 10.613752 7.080035 7.134763 4.739356 7.414808 7.464891 3.445535 7.603394 3.921378 2.175241 3.442182 1.095434 2.179603 6.990335 7.028347 9.084991 9.208189 11.237315 11.252673 4.498487 7.232913 7.299871 7.801005 7.879393 8.116149 5.015774 2.493572 4.347932 0.000000 10.304475 7.758644 6.172285 9.673642 6.211989 11.856006 7.652459 8.540078 8.289732 10.585801 10.616900 8.329032 11.959064 8.726344 8.140233 5.432024 8.928493 8.354973 3.930969 8.750127 3.440511 3.441368 2.182070 2.179609 1.095697 7.898303 8.766853 10.625354 10.363476 12.402867 12.733903 5.953622 9.110376 8.057184 9.446820 8.455958 9.143795 4.358836 4.339188 2.513618 2.510311 0.000000 C19H17N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28719999999976 AuxInfo=1/0/N:20,25,17,18,23,24,14,15,21,22,13,10,12,19,7,8,16,9,11,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:42SO1O1NNN2CCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s2s4s7;s4;s1s4s6;s8;s6s10;s12;s12;s3s5;s14;s15;s16;s17s18;s19;s19;s21;s22;s23s24;s7;s8;s10;s10;s13;s13;s5;s14;s15;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2791367 0.1418867 0.1048010 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= 17766 NPrTT= 90675 LenC2= 15032 LenP2D= 46395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.83D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 280 280 281 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1445.10974977917 -1444.10530518962 1.004444589550 -1444.97279813757 -0.867492947950 -1445.44892840287 -0.476130265300 -1445.48631453019 -0.037386127327 -1445.55378857311 -0.067474042919 -1445.55933881231 -0.005550239201 -1445.56037782171 -0.001039009396 -1445.56067349464 -0.000295672926 -1445.56075777233 -0.000084277691 -1445.56077935914 -0.000021586811 -1445.56078524290 -0.000005883766 -1445.56080122306 -0.000015980157 -1445.56080944313 -0.000008220072 -1445.56080822341 0.000001219717 -1445.56080968214 -0.000001458729 -1445.56080972160 -0.000000039453 -1445.56080972366 -0.000000002062 -1445.56080972390 -0.000000000238 -1445.56080972398 -0.000000000086 -1445.56080972396 0.000000000026 -1445.56080972 21 1.439363685843e+03 -7.848280125135e+03 2.731893721098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652468 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= 740000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 6.22D+02 1.05D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.93D+02 4.11D+00. 126 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 8.59D-01 8.11D-02. 126 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 8.87D-04 2.60D-03. 106 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 2.54D-07 4.18D-05. 17 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.15D-11 2.87D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.91D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 630 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.362 21.700 233.842 1.684 -1.057 195.510 561.838 19.488 392.660 7.785 -15.408 449.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8360S 2017-09-13T20:32:34.000+02:00 -88.11447 -18.76495 -18.74197 -14.07204 -14.03518 -14.00621 -10.02945 -10.00961 -10.00756 -9.97304 -9.96741 -9.95845 -9.94534 -9.92865 -9.92832 -9.92248 -9.91990 -9.91899 -9.91666 -9.91520 -9.91478 -9.91295 -9.91258 -9.90969 -9.90766 -7.71537 -5.73873 -5.73377 -5.72442 -0.98339 -0.95438 -0.92897 -0.85926 -0.83047 -0.79388 -0.78759 -0.76320 -0.71700 -0.70471 -0.68669 -0.68084 -0.67966 -0.67336 -0.61411 -0.60512 -0.57941 -0.57246 -0.55766 -0.55411 -0.53841 -0.53100 -0.50933 -0.48676 -0.47219 -0.46963 -0.46052 -0.44808 -0.43868 -0.42449 -0.41596 -0.41237 -0.40913 -0.40087 -0.39165 -0.38669 -0.38449 -0.38222 -0.38026 -0.37533 -0.36537 -0.36334 -0.36091 -0.35457 -0.34955 -0.32980 -0.32623 -0.32183 -0.32115 -0.31122 -0.31022 -0.30772 -0.30128 -0.24770 -0.24208 -0.23972 -0.23675 -0.23394 -0.23214 -0.22558 -0.22214 -0.21399 -0.21058 -0.07971 -0.07546 -0.05791 -0.04871 -0.04387 -0.02511 -0.01173 0.00212 0.01537 0.06125 0.06477 0.08080 0.08784 0.09307 0.09478 0.09624 0.10112 0.10339 0.11261 0.11677 0.12346 0.12807 0.13050 0.13321 0.13670 0.14204 0.15162 0.15421 0.15623 0.15946 0.16650 0.17348 0.18455 0.19272 0.19714 0.20276 0.20608 0.21621 0.21758 0.22400 0.22809 0.23721 0.23940 0.24580 0.25156 0.26172 0.26751 0.27263 0.27405 0.27912 0.27916 0.28404 0.29048 0.29481 0.30464 0.30919 0.31378 0.31555 0.32203 0.32839 0.33520 0.34035 0.34263 0.35055 0.35393 0.35726 0.35892 0.36270 0.36602 0.37061 0.37338 0.37841 0.38207 0.38763 0.39414 0.39766 0.40254 0.40495 0.41077 0.41125 0.41409 0.42040 0.42584 0.43101 0.43142 0.44105 0.45660 0.45890 0.46352 0.47168 0.47985 0.48339 0.48873 0.49826 0.51052 0.51576 0.52803 0.53557 0.55813 0.56236 0.58215 0.59170 0.60159 0.60248 0.60830 0.61298 0.61798 0.61888 0.63280 0.63976 0.64714 0.65887 0.66598 0.67231 0.67666 0.68285 0.70394 0.71994 0.72987 0.75629 0.77568 0.77717 0.79463 0.80420 0.81635 0.83236 0.85908 0.86266 0.88670 0.89404 0.89881 0.90943 0.91042 0.91942 0.92103 0.93114 0.94253 0.94489 0.95744 0.96542 0.97739 0.99465 0.99679 1.02533 1.04016 1.04940 1.06601 1.06770 1.08166 1.09573 1.12292 1.14253 1.15209 1.16768 1.16914 1.18082 1.19319 1.24526 1.25854 1.30123 1.30792 1.32305 1.35125 1.36464 1.38355 1.47994 1.50168 1.51553 1.56127 1.67580 1.73535 5.12617 5.14404 5.24450 7.45763 22.27794 22.32337 22.41794 22.45291 22.49022 22.50507 22.52603 22.54417 22.55183 22.58679 22.59635 22.60580 22.64021 22.65618 22.66596 22.67449 22.69261 22.76560 22.77618 31.46753 31.51187 31.54645 41.52971 41.57496 191.71526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.324900 -0.248255 -0.292942 -0.168806 -0.410708 -0.024852 -0.109942 -0.715100 0.129486 -0.347018 -0.150917 0.586556 -0.501513 -0.429508 -0.356461 0.198713 -0.226574 -0.245952 0.262348 -0.239813 -0.342157 -0.363303 -0.225582 -0.233331 -0.225504 0.309875 0.301437 0.254502 0.260832 0.244859 0.244451 0.330246 0.230964 0.281894 0.228687 0.234941 0.231490 0.272184 0.234088 0.232772 0.230246 0.232766 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 S O O N N N C C C C C C C C C C C C C C C C C C C 0.324900 -0.248255 -0.292942 -0.168806 -0.080463 -0.024852 0.199933 -0.413663 0.129486 0.168316 -0.150917 0.586556 -0.012202 -0.198545 -0.074567 0.198713 0.002113 -0.011011 0.262348 -0.008322 -0.069973 -0.129215 0.007191 -0.003085 0.007262 0.00000 6.13301201e-01 -4.12278675e-01 1.25790603e+00 3.24361525e+02 2.16995168e+01 2.33842282e+02 1.68397413e+00 -1.05709036e+00 1.95510334e+02 -2.9447 -2.1854 0.0005 0.0007 0.0020 3.6300 21.4557 29.8326 36.0690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4001 29.7808 36.0601 39.3001 50.0891 70.1713 86.3780 100.2278 112.3016 139.9846 162.2542 173.4947 180.1447 211.9273 225.8942 239.7002 272.4533 291.6888 330.4654 350.2781 394.5399 403.6804 405.5696 431.0278 448.0589 451.5263 489.5368 517.6659 555.3119 576.6897 593.8424 602.5572 614.5606 615.4027 647.5134 665.0624 683.1560 695.8150 703.3590 704.7512 717.0448 766.7058 788.3649 794.4634 821.5689 831.2210 851.9163 857.9685 876.8644 925.8953 933.6068 939.1820 953.4898 975.5526 977.1120 986.2258 989.0242 990.6942 994.9811 999.2964 1005.7155 1023.6199 1024.4933 1037.8950 1070.7108 1079.9024 1086.6463 1095.8998 1157.1011 1169.3554 1174.1305 1174.3145 1177.0963 1182.6806 1190.2654 1196.1575 1209.1286 1210.9467 1239.4198 1268.2122 1292.6247 1298.8830 1317.4697 1320.7209 1324.8202 1356.5723 1367.6041 1386.0379 1388.5628 1433.3722 1445.6068 1465.4728 1467.4293 1486.0468 1487.4748 1489.1383 1556.0805 1570.0924 1584.0514 1593.4117 1604.7384 1612.2107 1612.3273 2981.3287 3014.6237 3025.5026 3035.8517 3071.5767 3096.9202 3117.5373 3126.3339 3131.6181 3134.2917 3145.2094 3146.9546 3157.0937 3159.3379 3169.0923 3170.4008 3504.5945 5.3377 4.1712 6.6898 4.5176 5.6528 5.2706 4.5473 7.1360 4.7079 5.7239 4.8352 4.4548 3.6568 5.2745 5.3113 4.9428 6.0378 4.7832 5.8734 9.6558 5.7655 2.8793 2.9438 5.4732 4.6926 6.7940 4.1764 4.6589 6.9654 1.5659 6.9282 5.5368 6.4124 5.9679 6.3603 5.8235 5.1409 4.1022 1.5365 1.6432 4.4596 5.4461 2.2347 2.3872 1.4042 5.1903 1.2577 1.2483 6.3188 1.6391 3.1339 1.4399 5.8583 4.7073 1.4705 1.4440 4.9902 4.5143 4.3975 1.3834 1.3429 3.1732 2.4394 2.7637 1.6767 1.9489 1.6975 2.4455 1.4422 3.5151 1.0587 1.0589 1.1974 2.1685 1.2213 1.1308 1.1812 1.7700 1.4951 1.8409 1.3939 1.8532 1.3329 1.3707 1.4840 1.3337 9.2470 9.3290 5.5581 2.2201 2.1306 1.6488 1.2436 2.2390 2.0164 1.1682 7.2959 7.0163 8.1381 5.8874 6.3290 6.0215 5.9090 1.0812 1.0612 1.0631 1.0864 1.1028 1.1060 1.0877 1.0856 1.0872 1.0882 1.0919 1.0926 1.0958 1.0960 1.1008 1.1008 1.0760 0.0014 0.0022 0.0051 0.0041 0.0084 0.0153 0.0200 0.0422 0.0350 0.0661 0.0750 0.0790 0.0699 0.1396 0.1597 0.1673 0.2641 0.2398 0.3779 0.6980 0.5288 0.2764 0.2853 0.5991 0.5551 0.8161 0.5897 0.7356 1.2655 0.3068 1.4395 1.1844 1.4269 1.3317 1.5712 1.5176 1.4136 1.1702 0.4478 0.4808 1.3509 1.8862 0.8183 0.8878 0.5584 2.1129 0.5378 0.5414 2.8625 0.8279 1.6094 0.7483 3.1380 2.6395 0.8272 0.8275 2.8759 2.6105 2.5650 0.8139 0.8003 1.9590 1.5085 1.7541 1.1325 1.3391 1.1810 1.7304 1.1377 2.8319 0.8599 0.8603 0.9775 1.7871 1.0194 0.9533 1.0175 1.5293 1.3532 1.7444 1.3722 1.8421 1.3631 1.4087 1.5346 1.4461 10.1899 10.5594 6.3140 2.6874 2.6234 2.0863 1.5778 2.9132 2.6286 1.5263 10.4086 10.1907 12.0313 8.8070 9.6027 9.2214 9.0505 5.6622 5.6821 5.7337 5.8995 6.1299 6.2497 6.2285 6.2518 6.2822 6.2983 6.3638 6.3755 6.4354 6.4455 6.5139 6.5191 7.7865 0.1545 0.8271 0.1127 0.5809 0.8376 0.5291 0.7291 7.8965 6.8370 1.2930 1.1652 2.7754 3.1393 0.9044 4.0540 0.5362 26.5542 2.2302 21.9344 15.1768 0.6518 0.1558 0.4506 24.1915 3.3088 6.2556 17.3071 17.8305 20.8141 72.3362 7.0479 3.1911 1.3661 1.1815 5.6612 1.5908 16.4406 1.6930 79.5322 105.1882 3.9121 2.2549 25.6898 22.9938 1.7401 7.4370 1.4243 1.4631 1.1615 17.3404 15.7278 1.2440 7.8563 22.9524 0.6658 1.5050 2.9522 0.3863 2.9467 0.4811 1.0499 3.8618 12.7342 8.4310 0.2388 14.7252 1.5867 8.8049 21.3080 77.9012 1.4054 0.3971 6.2268 14.5360 17.8879 3.9111 5.9834 17.6349 7.0278 41.0807 74.7199 66.8169 0.3817 18.8137 42.0976 10.6260 300.2267 1.7686 1.3491 10.6033 8.9752 250.2822 34.3034 8.3152 135.8547 21.2475 339.8888 167.8047 126.8789 0.9363 21.4364 7.6755 0.5462 39.0806 44.6373 28.2599 5.3623 9.4983 21.1767 6.2222 3.4097 1.9610 3.8487 22.1197 22.8703 19.5501 16.9566 16.8479 22.1013 43.7610 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 -0.07 -0.05 -0.03 -0.04 -0.02 -0.01 -0.05 -0.01 -0.01 -0.04 -0.06 -0.02 -0.04 0.04 0.01 -0.04 -0.05 -0.02 -0.01 -0.04 -0.01 -0.05 -0.03 -0.02 -0.07 0.01 -0.01 -0.03 0.01 0.01 0.03 -0.07 -0.01 -0.07 0.04 0.01 0.18 -0.13 0.02 -0.05 -0.04 -0.05 -0.03 -0.02 -0.01 0.24 -0.17 0.03 0.02 -0.08 -0.05 -0.02 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