Gaussian 09 GINC-KIMIK2123 CBGUSER 000050334 EM64L-G09RevD.01 16-May-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 339.7340999999997 0 1 AuxInfo=1/0/N:12,19,22,23,18,8,9,6,7,13,16,21,15,20,24,11,10,14,17,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClSONNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s10;s2s11;s13;s11;s2s15;s14;s15;s1s16;s17;s18s20;s19;s3s21s23;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s16;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18028.inp" -scrdir="/scratch/" chk=000050334.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 000050334 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 35 32 16 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 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 3 0 0 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 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 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 R46 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 20 14 17 24 43 6 7 10 8 9 12 8 25 26 9 27 28 29 30 31 32 11 13 14 16 33 34 35 15 36 18 17 19 20 37 21 22 38 23 39 22 24 40 41 24 42 1.721 1.7916 1.7912 1.361 0.9727 1.4623 1.4623 1.3645 1.4699 1.47 1.4622 1.5301 1.0966 1.0976 1.53 1.0973 1.0972 1.0967 1.098 1.0983 1.0967 1.4893 1.3495 1.4104 1.4089 1.0956 1.0961 1.0957 1.4734 1.0902 1.4045 1.4075 1.404 1.3957 1.0892 1.4025 1.3933 1.088 1.3952 1.0882 1.3894 1.3943 1.0884 1.0869 1.3912 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 14 24 6 6 7 8 8 9 4 4 4 8 8 25 4 4 4 9 9 27 5 5 5 6 6 29 5 5 5 7 7 31 4 4 11 10 10 14 5 5 5 33 33 34 10 10 15 2 2 11 13 13 17 11 11 20 2 2 15 14 14 22 15 15 23 1 1 16 17 17 24 18 18 20 19 19 24 3 3 21 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 43 7 10 10 9 12 12 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 11 13 13 14 16 16 33 34 35 34 35 35 15 36 36 11 18 18 17 19 19 20 37 37 15 21 21 22 38 38 23 39 39 16 22 22 24 40 40 20 41 41 24 42 42 21 23 23 98.3704 108.9624 114.9883 122.222 122.2163 110.3311 110.5831 110.5729 110.1099 111.9609 108.941 109.0826 110.0835 106.5998 110.1137 109.3617 111.2842 110.3406 108.4111 107.2884 110.9057 109.8759 110.6509 108.2466 109.7088 107.3558 110.9156 110.6056 109.9309 109.6249 108.2964 107.3724 115.6496 121.463 122.8813 123.4186 118.4189 118.1504 110.5274 112.2538 110.5258 108.3512 106.6367 108.3482 128.2932 118.5414 113.162 122.6706 117.2018 120.1191 123.2998 117.632 118.9515 121.2944 119.8557 118.8496 122.1619 118.0015 119.8364 120.6108 120.8483 118.5384 120.8013 120.5541 118.6446 120.0426 119.9812 119.976 120.4453 120.1401 119.4145 119.8407 119.2253 120.9331 119.9791 119.6251 120.3949 120.0262 119.9954 119.978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 17 17 14 14 43 43 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 13 13 4 4 11 11 10 10 16 16 10 10 14 14 10 10 36 36 2 2 11 11 13 13 19 19 13 13 17 17 11 11 37 37 2 2 15 15 14 14 38 38 15 15 39 39 1 1 16 16 17 17 40 40 19 19 42 42 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 14 14 17 17 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 11 18 15 21 21 23 8 25 26 8 25 26 9 27 28 9 27 28 11 13 11 13 6 29 30 6 29 30 7 31 32 7 31 32 33 34 35 33 34 35 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 14 16 14 16 15 36 15 36 2 18 2 18 20 37 20 37 17 19 17 19 22 38 22 38 2 21 2 21 23 39 23 39 1 22 1 22 24 40 24 40 20 41 20 41 24 42 24 42 18 41 18 41 3 23 3 23 3 21 3 21 60.4848 -118.4525 -59.1379 121.0386 -0.1638 -179.9457 -52.4753 -174.0114 68.3398 136.0335 14.4974 -103.1514 52.461 -68.9422 172.7018 -136.0472 102.5495 -15.8065 -59.9903 120.8773 129.1305 -50.0019 -58.9169 -178.5533 63.0722 178.4371 58.8007 -59.5739 58.9055 -62.9528 178.6458 -178.4425 59.6992 -58.7022 -177.6554 61.2498 -59.8401 59.8397 -61.2551 177.655 54.5335 175.1403 -68.004 177.7685 -61.6247 55.231 -65.5935 55.0133 171.869 -54.5032 67.9267 -175.2157 66.3144 -171.2557 -54.3981 -176.4633 -54.0333 62.8242 130.7728 -47.9399 -50.1084 131.1789 -178.4823 0.7977 2.449 -178.271 3.4612 -177.6316 -177.8229 1.0844 178.0867 -2.1219 -0.6947 179.0967 47.1198 -136.8546 -132.1922 43.8334 178.2512 -1.1713 -0.7145 179.863 -3.0924 176.7279 -179.0684 0.7519 -177.3164 2.7474 -1.1123 178.9515 -179.9334 -0.0861 0.2732 -179.8796 179.8198 -0.2959 -0.008 179.8763 -0.0842 -179.7363 179.3515 -0.3006 0.7202 -179.6233 -179.3424 0.3141 -179.6696 -0.0236 0.483 -179.871 179.8215 -0.3966 -0.0636 179.7183 179.8253 0.0433 0.1715 -179.6105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 258 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 43 43 43 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= 18145 NPrTT= 90659 LenC2= 15395 LenP2D= 47555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.97D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00519 0.00623 0.00868 0.00976 0.01324 0.01519 0.01606 0.01627 0.01699 0.01796 0.01875 0.02013 0.02054 0.02078 0.02086 0.02094 0.02105 0.02110 0.02156 0.02168 0.02179 0.02181 0.02186 0.02205 0.02207 0.02219 0.02282 0.02406 0.02608 0.02877 0.04299 0.04585 0.04632 0.04870 0.05460 0.05737 0.06158 0.06194 0.07083 0.07524 0.07793 0.08560 0.08963 0.09025 0.09091 0.09236 0.09810 0.12569 0.14700 0.15594 0.15690 0.15984 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16104 0.16113 0.16592 0.17410 0.19850 0.20354 0.21282 0.21405 0.21823 0.22441 0.22716 0.23261 0.23585 0.23924 0.24431 0.24737 0.25003 0.25007 0.26089 0.26135 0.28087 0.29552 0.30261 0.31751 0.32560 0.33679 0.33884 0.33952 0.33981 0.34002 0.34034 0.34057 0.34072 0.34146 0.34167 0.34179 0.34286 0.34625 0.34840 0.34962 0.35012 0.35036 0.35074 0.35202 0.35259 0.35796 0.36483 0.37162 0.39152 0.40502 0.41312 0.41573 0.42806 0.44286 0.44499 0.45563 0.45872 0.45909 0.46668 0.46971 0.47482 0.49568 0.52727 0.52848 0.57316 RFO step: Lambda=-3.38377059D-07. 1 2 3 0.00140189 0.00000122 0.00000000 0.00000172 0.00000166 0.00000166 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 R46 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 A78 A79 A80 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 D117 D118 3.45280 3.48225 3.48816 2.65588 1.86954 2.81536 2.79080 2.69188 2.79858 2.79519 2.78783 2.90170 2.08241 2.10307 2.91004 2.10672 2.08795 2.08973 2.11936 2.11952 2.09048 2.82906 2.61604 2.68743 2.69459 2.08779 2.11595 2.08751 2.77891 2.07292 2.67212 2.69201 2.70196 2.64829 2.06643 2.66739 2.66678 2.06792 2.65327 2.07158 2.66217 2.67187 2.07262 2.06630 2.67324 2.06666 1.72137 1.93714 1.95503 2.05472 2.09076 1.92345 1.96587 1.96383 1.93447 1.90712 1.91525 1.91809 1.90184 1.88644 1.92459 1.94558 1.90050 1.90390 1.89797 1.89042 1.92329 1.89929 1.94789 1.90481 1.90450 1.88321 1.93994 1.94619 1.89906 1.89604 1.89910 1.88211 1.98503 2.11579 2.17192 2.17433 2.05315 2.05555 1.91433 1.97819 1.91363 1.88544 1.88444 1.88529 2.27163 2.03224 1.97721 2.11583 2.05604 2.11062 2.17373 2.07509 2.03161 2.09982 2.06671 2.11665 2.09950 2.05113 2.12933 2.11181 2.07951 2.09187 2.13920 2.06645 2.07747 2.07439 2.07619 2.13259 2.08806 2.08355 2.11146 2.05572 2.11385 2.11359 2.08197 2.12233 2.07888 2.14528 2.04220 2.09566 1.11776 -2.06318 -1.08763 2.13862 -0.01647 3.13507 -0.96382 -3.08011 1.13755 2.79071 0.67442 -1.39111 0.95053 -1.16695 3.03166 -2.81813 1.34758 -0.73700 -1.00234 2.28743 2.80107 -0.19235 -1.02110 -3.10909 1.09780 3.05322 0.96524 -1.11106 1.02299 -1.09550 3.11392 -3.05019 1.11450 -0.95927 -3.07840 1.09607 -1.01195 1.01772 -1.09099 3.08417 0.98824 3.07286 -1.15630 3.09806 -1.10050 0.95352 -1.12108 0.96355 3.01756 -0.98120 1.16639 -3.07210 1.16090 -2.97470 -0.93001 -3.06386 -0.91628 1.12842 2.52814 -0.63263 -0.76714 2.35528 3.01030 -0.05603 0.03332 -3.03300 -0.05086 3.13132 3.10993 0.00892 3.14061 -0.00390 -0.01882 3.11985 0.73247 -2.49189 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0.00006 -0.00009 -0.00002 0.00008 0.00008 -0.00013 0.00008 -0.00023 0.00015 0.00005 -0.00057 0.00050 0.00013 -0.00004 -0.00014 -0.00010 0.00008 0.00014 0.00008 -0.00053 0.00005 -0.00018 0.00024 0.00035 0.00010 -0.00021 -0.00048 0.00073 -0.00008 0.00019 -0.00011 -0.00008 -0.00002 -0.00011 0.00006 0.00017 -0.00001 0.00013 -0.00032 0.00016 0.00014 -0.00019 0.00003 -0.00005 0.00022 -0.00013 0.00003 -0.00019 0.00016 -0.00006 -0.00014 0.00017 0.00003 0.00000 -0.00004 0.00003 -0.00005 0.00002 -0.00005 -0.00002 0.00007 -0.00016 0.00009 0.00007 -0.00005 0.00010 -0.00005 0.00002 0.00012 -0.00014 0.00006 -0.00013 0.00007 -0.00022 -0.00078 -0.00040 -0.00007 0.00005 0.00016 -0.00035 -0.00038 -0.00051 0.00154 0.00151 0.00138 0.00106 0.00185 0.00156 -0.00091 -0.00012 -0.00041 -0.00105 -0.00145 0.00083 0.00044 0.00008 0.00010 0.00015 0.00007 0.00009 0.00015 0.00046 0.00049 0.00045 0.00034 0.00037 0.00033 -0.00030 -0.00031 -0.00021 -0.00032 -0.00032 -0.00022 -0.00033 -0.00048 -0.00026 -0.00036 -0.00051 -0.00029 -0.00029 -0.00044 -0.00023 -0.00094 -0.00107 -0.00061 -0.00129 -0.00141 -0.00096 -0.00117 -0.00130 -0.00085 0.00127 0.00186 0.00156 0.00214 -0.00090 -0.00039 -0.00125 -0.00073 -0.00056 0.00003 -0.00115 -0.00056 -0.00014 -0.00045 0.00041 0.00009 -0.00030 0.00035 -0.00082 -0.00017 0.00078 0.00069 0.00022 0.00013 0.00111 0.00075 0.00046 0.00010 -0.00055 -0.00035 0.00005 0.00025 0.00002 0.00010 0.00034 0.00042 -0.00047 -0.00077 -0.00013 -0.00043 0.00028 -0.00026 0.00037 -0.00017 -0.00016 -0.00010 -0.00036 -0.00030 -0.00037 0.00018 -0.00044 0.00010 0.00013 0.00001 0.00043 0.00032 0.00002 0.00013 -0.00004 0.00007 3.45284 3.48244 3.48826 2.65607 1.86957 2.81529 2.79066 2.69255 2.79875 2.79554 2.78813 2.90175 2.08240 2.10297 2.91005 2.10672 2.08782 2.08972 2.11927 2.11934 2.09038 2.82866 2.61602 2.68756 2.69466 2.08772 2.11590 2.08746 2.77866 2.07291 2.67204 2.69211 2.70193 2.64821 2.06642 2.66736 2.66680 2.06790 2.65320 2.07161 2.66208 2.67183 2.07255 2.06628 2.67325 2.06662 1.72159 1.93715 1.95498 2.05410 2.09027 1.92353 1.96569 1.96389 1.93438 1.90710 1.91533 1.91817 1.90171 1.88651 1.92435 1.94573 1.90055 1.90333 1.89846 1.89055 1.92325 1.89915 1.94779 1.90489 1.90464 1.88329 1.93941 1.94624 1.89888 1.89628 1.89945 1.88221 1.98482 2.11531 2.17266 2.17426 2.05334 2.05545 1.91426 1.97817 1.91352 1.88550 1.88461 1.88529 2.27176 2.03192 1.97737 2.11598 2.05585 2.11065 2.17368 2.07531 2.03148 2.09985 2.06652 2.11681 2.09944 2.05099 2.12949 2.11184 2.07951 2.09183 2.13923 2.06640 2.07749 2.07433 2.07617 2.13266 2.08790 2.08365 2.11153 2.05567 2.11396 2.11354 2.08199 2.12245 2.07874 2.14534 2.04207 2.09573 1.11754 -2.06396 -1.08802 2.13855 -0.01643 3.13523 -0.96416 -3.08049 1.13704 2.79225 0.67593 -1.38973 0.95159 -1.16510 3.03322 -2.81904 1.34746 -0.73741 -1.00339 2.28598 2.80190 -0.19191 -1.02103 -3.10899 1.09795 3.05329 0.96533 -1.11092 1.02346 -1.09501 3.11437 -3.04985 1.11486 -0.95894 -3.07870 1.09576 -1.01216 1.01741 -1.09131 3.08395 0.98791 3.07239 -1.15656 3.09770 -1.10101 0.95322 -1.12137 0.96310 3.01734 -0.98214 1.16532 -3.07272 1.15961 -2.97611 -0.93097 -3.06504 -0.91758 1.12757 2.52941 -0.63077 -0.76558 2.35742 3.00939 -0.05641 0.03208 -3.03373 -0.05142 3.13134 3.10879 0.00836 3.14048 -0.00435 -0.01842 3.11995 0.73217 -2.49154 -2.48332 0.57616 -3.09071 0.04683 0.01110 -3.13455 0.04639 3.09909 -3.01496 0.03774 -3.09141 0.06254 -0.02531 3.12864 -3.13883 0.00949 0.00608 -3.12878 3.02778 -0.09801 -0.02728 3.13012 -0.02007 3.12805 3.12561 -0.00945 0.00235 -3.13618 3.13151 -0.00702 -3.12494 0.01012 0.00991 -3.13821 -3.12875 0.00248 -0.00321 3.12801 3.14147 0.00964 -0.00311 -3.13494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000024 0.005774 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.360420e-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 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 20 14 17 24 43 6 7 10 8 9 12 8 25 26 9 27 28 29 30 31 32 11 13 14 16 33 34 35 15 36 18 17 19 20 37 21 22 38 23 39 22 24 40 41 24 42 1.8271 1.8427 1.8459 1.4054 0.9893 1.4898 1.4768 1.4245 1.4809 1.4791 1.4753 1.5355 1.102 1.1129 1.5399 1.1148 1.1049 1.1058 1.1215 1.1216 1.1062 1.4971 1.3843 1.4221 1.4259 1.1048 1.1197 1.1047 1.4705 1.0969 1.414 1.4245 1.4298 1.4014 1.0935 1.4115 1.4112 1.0943 1.4041 1.0962 1.4088 1.4139 1.0968 1.0934 1.4146 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 A78 A79 A80 14 24 6 6 7 8 8 9 4 4 4 8 8 25 4 4 4 9 9 27 5 5 5 6 6 29 5 5 5 7 7 31 4 4 11 10 10 14 5 5 5 33 33 34 10 10 15 2 2 11 13 13 17 11 11 20 2 2 15 14 14 22 15 15 23 1 1 16 17 17 24 18 18 20 19 19 24 3 3 21 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 43 7 10 10 9 12 12 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 11 13 13 14 16 16 33 34 35 34 35 35 15 36 36 11 18 18 17 19 19 20 37 37 15 21 21 22 38 38 23 39 39 16 22 22 24 40 40 20 41 41 24 42 42 21 23 23 98.6274 110.99 112.0149 117.7266 119.7918 110.2054 112.636 112.5193 110.8368 109.2699 109.7357 109.8985 108.9674 108.0848 110.2708 111.4733 108.8905 109.0857 108.7455 108.3131 110.1966 108.8211 111.606 109.1378 109.1199 107.9001 111.1504 111.5086 108.8082 108.6349 108.8103 107.8368 113.7338 121.2261 124.442 124.5801 117.6366 117.7746 109.6833 113.3421 109.6428 108.0276 107.9706 108.0193 130.1548 116.4388 113.2856 121.2284 117.8027 120.9298 124.5458 118.8938 116.4024 120.3111 118.4136 121.2751 120.2923 117.5209 122.0014 120.9976 119.1469 119.8551 122.5674 118.3988 119.0303 118.8537 118.957 122.1883 119.637 119.3789 120.9776 117.784 121.115 121.0998 119.2883 121.6005 119.1109 122.9155 117.0097 120.0723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 17 17 14 14 43 43 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 13 13 4 4 11 11 10 10 16 16 10 10 14 14 10 10 36 36 2 2 11 11 13 13 19 19 13 13 17 17 11 11 37 37 2 2 15 15 14 14 38 38 15 15 39 39 1 1 16 16 17 17 40 40 19 19 42 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 14 14 17 17 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 11 18 15 21 21 23 8 25 26 8 25 26 9 27 28 9 27 28 11 13 11 13 6 29 30 6 29 30 7 31 32 7 31 32 33 34 35 33 34 35 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 14 16 14 16 15 36 15 36 2 18 2 18 20 37 20 37 17 19 17 19 22 38 22 38 2 21 2 21 23 39 23 39 1 22 1 22 24 40 24 40 20 41 20 41 24 42 24 42 18 41 18 41 3 23 3 23 3 21 3 64.0431 -118.2118 -62.3164 122.5338 -0.9439 179.6266 -55.2226 -176.4775 65.1766 159.8961 38.6412 -79.7047 54.4611 -66.8613 173.701 -161.4668 77.2107 -42.2269 -57.4298 131.0601 160.4893 -11.0208 -58.505 -178.1375 62.8991 174.9367 55.3042 -63.6592 58.6132 -62.7676 178.4145 -174.7631 63.856 -54.9618 -176.3792 62.8003 -57.9806 58.3113 -62.5091 176.7099 56.6218 176.0621 -66.2513 177.5055 -63.0542 54.6324 -64.2332 55.2071 172.8937 -56.2185 66.8291 -176.0185 66.5144 -170.438 -53.2856 -175.5465 -52.4989 64.6535 144.8517 -36.2469 -43.9539 134.9475 172.4774 -3.21 1.9094 -173.7781 -2.9139 179.4113 178.186 0.5113 179.9438 -0.2233 -1.0784 178.7545 41.9672 -142.7748 -142.2366 33.0214 -177.129 2.6436 0.6232 -179.6041 2.5945 177.5219 -172.7705 2.1569 -177.093 3.6035 -1.4529 179.2436 -179.8431 0.5382 0.3288 -179.2898 173.506 -5.5715 -1.5554 179.3671 -1.1661 179.2391 179.0628 -0.532 0.1439 -179.6839 179.4431 -0.3846 -179.0251 0.5698 0.5932 -179.8119 -179.2712 0.1415 -0.2087 179.2039 179.9916 0.545 -0.1763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.7340999999997 AuxInfo=1/0/N:12,19,22,23,18,8,9,6,7,13,16,21,15,20,24,11,10,14,17,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClSONNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s10;s2s11;s13;s11;s2s15;s14;s15;s1s16;s17;s18s20;s19;s3s21s23;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s16;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.309513 0.000000 9.446835 5.126156 0.000000 5.397227 4.321557 7.914818 0.000000 6.174167 6.964359 10.741546 2.850070 0.000000 5.673898 4.639619 8.898017 1.462301 2.471169 0.000000 6.084901 5.614264 8.571671 1.462332 2.471369 2.466450 0.000000 5.420479 5.966911 10.206673 2.453147 1.469887 1.530056 2.879757 0.000000 5.840708 6.736658 9.929737 2.453155 1.470043 2.879672 1.529966 2.413112 0.000000 5.186279 3.209722 6.610211 1.364524 4.183964 2.475498 2.475457 3.627768 3.627798 0.000000 4.023835 2.815427 6.597557 2.416479 4.840337 3.074003 3.634143 3.974332 4.412816 1.489323 0.000000 6.453023 8.242844 12.063260 4.220379 1.462242 3.772159 3.772183 2.410390 2.410371 5.500781 5.963137 0.000000 6.275719 3.183575 5.641022 2.367573 5.147319 3.525847 3.023053 4.789266 4.440220 1.349517 2.494313 6.525825 0.000000 4.520763 1.791551 6.033039 3.598748 6.042242 3.975102 4.920191 4.998353 5.762828 2.553595 1.410350 7.164596 3.154569 0.000000 6.738659 2.806007 4.170374 3.772596 6.589169 4.847397 4.452582 6.140084 5.840265 2.540994 3.073022 7.943194 1.473446 3.200270 0.000000 2.704667 4.100750 7.578440 2.927706 4.660874 3.499388 3.868345 3.857912 4.188697 2.490019 1.408871 5.510051 3.610456 2.418448 4.241184 0.000000 6.808631 1.791239 3.669054 4.515207 7.358585 5.310070 5.484655 6.656932 6.794067 3.211170 3.223893 8.696676 2.535603 2.711551 1.407496 4.479124 0.000000 3.993149 2.735424 6.593749 4.745322 6.883843 4.963435 6.047637 5.734692 6.676021 3.828197 2.439155 7.832672 4.510301 1.404454 4.422336 2.780023 3.750934 0.000000 7.590134 4.096286 3.655842 4.759902 7.439311 5.985608 5.095824 7.200157 6.495832 3.654921 4.264624 8.764888 2.461953 4.481332 1.404012 5.242791 2.421874 5.589959 0.000000 1.721023 4.588883 8.021952 4.262662 5.718506 4.597457 5.230664 4.784151 5.383286 3.787033 2.444563 6.365678 4.836474 2.799757 5.218860 1.395745 5.168283 2.407891 6.209271 0.000000 7.696640 2.744937 2.386506 5.895796 8.742927 6.710748 6.796322 8.048899 8.118910 4.575028 4.469173 10.071886 3.805446 3.779631 2.431559 5.607734 1.402544 4.502335 2.785008 6.109973 0.000000 2.698519 4.049463 7.578285 5.013440 6.745608 5.225751 6.177142 5.644389 6.517389 4.309404 2.821742 7.481951 5.201478 2.430327 5.295592 2.411684 4.872009 1.393268 6.361554 1.389361 5.637137 0.000000 8.386864 4.590236 2.383457 6.081256 8.805904 7.251754 6.484201 8.497354 7.867064 4.893129 5.263322 10.124983 3.757119 5.191098 2.433948 6.227376 2.800079 6.111609 1.395232 7.003988 2.411978 6.956078 0.000000 8.434702 4.055945 1.361018 6.559278 9.384864 7.561911 7.221008 8.869276 8.586883 5.265207 5.347051 10.714749 4.280271 4.903912 2.809360 6.383781 2.427514 5.644823 2.412842 6.959751 1.394251 6.636184 1.391170 0.000000 5.397264 3.997177 8.655496 2.130794 3.409744 1.096615 3.416632 2.154237 3.858117 2.617916 2.760393 4.558872 3.718176 3.332472 4.825891 3.296695 4.993254 4.197560 6.105248 4.176357 6.358256 4.560057 7.257954 7.365361 0.000000 6.769610 4.986294 9.162713 2.094063 2.773161 1.097627 2.784692 2.167776 3.332587 3.072242 3.921439 4.105069 3.808023 4.683850 5.137424 4.532650 5.624163 5.768057 6.228559 5.649499 7.007002 6.184749 7.496625 7.832145 1.759288 0.000000 7.145996 5.970942 8.816080 2.099153 2.782818 2.795497 1.097301 3.343796 2.170713 3.073199 4.409332 4.113128 3.307062 5.569598 4.733114 4.846847 5.800115 6.794673 5.301317 6.216926 7.092562 7.069390 6.689856 7.472696 3.800562 2.667901 0.000000 6.093538 5.753651 8.068147 2.122961 3.404260 3.410576 1.097163 3.848074 2.145902 2.608579 3.736858 4.550903 2.856372 5.043284 4.118747 3.920178 5.304734 6.160793 4.508600 5.282331 6.509955 6.260986 5.878261 6.750282 4.236747 3.792130 1.767314 0.000000 6.044562 6.465434 10.976549 3.386263 2.111723 2.143490 3.868035 1.096678 3.368269 4.503743 4.764165 2.651310 5.640986 5.603248 6.961691 4.692444 7.356049 6.245666 8.089704 5.454288 8.744157 6.180824 9.362980 9.652053 2.472745 2.445462 4.152646 4.886726 0.000000 4.396053 5.960085 10.175278 2.768716 2.122402 2.163294 3.299642 1.098011 2.698129 3.705076 3.675744 2.669751 4.993357 4.711896 6.234996 3.208262 6.679091 5.233433 7.301106 3.949621 8.029765 4.911352 8.546851 8.866898 2.454221 3.070335 4.022703 4.071228 1.768261 0.000000 4.924054 6.759817 9.883894 2.766986 2.122166 3.297901 2.162328 2.696638 1.098259 3.703285 4.162900 2.670124 4.643238 5.546122 5.925442 3.613089 6.819866 6.288696 6.574874 4.683510 8.101269 5.930565 7.891214 8.570605 4.085673 4.012322 3.071184 2.435254 3.700973 2.515415 0.000000 6.690581 7.670636 10.524903 3.386717 2.112531 3.868589 2.144040 3.368667 1.096655 4.503998 5.394547 2.651308 5.119916 6.761996 6.497083 5.162245 7.571528 7.704054 6.974517 6.352145 8.856359 7.529049 8.348783 9.196655 4.895201 4.141147 2.446108 2.471743 4.203659 3.702092 1.768630 0.000000 7.245201 9.034493 12.577082 4.837176 2.112384 4.578410 4.077737 3.369359 2.666797 6.129983 6.737193 1.095647 7.023065 8.003692 8.455807 6.297906 9.332850 8.738024 9.145403 7.217863 10.692268 8.390776 10.524042 11.228381 5.469726 4.788188 4.279226 4.734497 3.649004 3.686906 3.029281 2.434956 0.000000 5.667340 8.309952 12.095225 4.463349 2.133919 4.130542 4.130442 2.703990 2.703943 5.609362 5.833389 1.096117 6.729493 7.038788 8.072257 5.136533 8.777528 7.546004 8.895759 5.826051 10.120586 7.013487 10.216649 10.770619 4.777400 4.698633 4.705289 4.763833 3.044657 2.495894 2.496152 3.043947 1.777115 0.000000 7.003299 8.631456 12.737576 4.837244 2.112370 4.077788 4.578568 2.666870 3.369391 6.130036 6.535451 1.095654 7.188227 7.620285 8.609167 6.142105 9.260674 8.236851 9.521806 6.903714 10.653720 7.916644 10.875129 11.387189 4.739000 4.273383 4.798300 5.463176 2.434997 3.028162 3.686999 3.649328 1.757351 1.777087 0.000000 7.139702 4.063442 6.102835 2.590897 5.070089 3.730455 2.805272 4.965879 4.329354 2.101379 3.471780 6.480726 1.090247 4.200912 2.150209 4.487345 3.335913 5.573896 2.696894 5.788509 4.490433 6.243473 4.041218 4.771798 4.153706 3.756366 2.751765 2.626825 5.799325 5.357602 4.745714 4.830447 6.842444 6.830199 7.150460 0.000000 2.834033 4.980245 8.200022 2.728176 3.999930 3.426158 3.293239 3.484874 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6.040902 7.544535 4.481812 8.570000 5.656613 8.866522 9.320753 2.472722 3.093904 4.062860 4.098643 1.800849 0.000000 6.056345 7.216227 10.145598 2.774540 2.159257 3.311790 2.175581 2.731696 1.121600 3.992441 4.803980 2.778807 4.686426 6.214355 6.038844 4.489091 7.109227 7.133535 6.604572 5.694855 8.405878 6.931834 7.977191 8.785979 4.105571 4.015348 3.093265 2.438879 3.742712 2.558847 0.000000 7.731423 7.743347 10.457617 3.421971 2.113460 3.868895 2.166488 3.383420 1.106233 4.639626 5.801351 2.660641 4.988116 7.123083 6.369007 5.847718 7.545606 8.234789 6.795714 7.155862 8.827733 8.268311 8.184223 9.106512 4.905061 4.107433 2.449528 2.514617 4.210308 3.744871 1.800512 0.000000 8.392243 9.241316 12.623115 4.891227 2.120128 4.589254 4.095231 3.410598 2.698634 6.296632 7.200599 1.104812 6.954524 8.489998 8.410152 7.011686 9.422285 9.435700 9.033437 8.128203 10.783272 9.289003 10.435805 11.239529 5.510584 4.736844 4.244540 4.774427 3.665247 3.795599 3.133765 2.425831 0.000000 6.962377 8.973867 12.570054 4.606913 2.176954 4.233539 4.240075 2.799135 2.793617 6.000426 6.579918 1.119710 6.919304 7.902052 8.351137 6.061254 9.263845 8.639316 9.084151 6.997382 10.634757 8.251718 10.473423 11.181705 4.912521 4.753880 4.777593 4.888812 3.095166 2.655708 2.648952 3.083602 1.800012 0.000000 7.771948 8.943063 12.940632 4.896210 2.119504 4.086867 4.604749 2.698623 3.407458 6.292742 6.922411 1.104662 7.206558 8.098301 8.670950 6.640325 9.466986 8.885082 9.533017 7.576059 10.872580 8.661825 10.924948 11.535897 4.779998 4.226447 4.781468 5.509705 2.429773 3.131303 3.790134 3.661059 1.787169 1.799797 0.000000 7.233877 4.154926 6.194055 2.622575 4.857932 3.847259 2.462118 4.950875 3.981397 2.114698 3.506505 6.249084 1.096944 4.271389 2.154326 4.511787 3.408249 5.647520 2.683538 5.816560 4.576442 6.325933 4.055355 4.831012 4.402554 3.868204 2.380344 2.139992 5.839032 5.365345 4.432153 4.371455 6.476883 6.692097 6.951982 0.000000 2.927540 5.022048 8.524667 2.520119 4.353874 3.006444 3.634626 3.447991 4.001452 2.665721 2.170919 5.348904 3.865368 3.425597 4.793282 1.093508 5.285818 3.907235 5.769665 2.179647 6.503685 3.452429 6.909481 7.225405 2.746455 4.058051 4.584498 3.811635 4.271087 2.853395 3.531605 5.038795 6.164830 5.134098 5.910894 4.478772 0.000000 4.969092 2.886937 6.710270 5.816020 8.330602 5.943848 7.194043 7.174652 8.230077 4.749986 3.450331 9.583408 5.282632 2.168927 5.011034 3.908017 4.049134 1.094298 6.196260 3.412530 4.550076 2.174045 6.556998 5.833470 5.087686 6.318552 7.585252 7.362974 7.539780 7.068012 8.189562 9.223509 10.430292 9.678651 9.839090 6.364516 5.001343 0.000000 8.242575 5.014824 4.563357 4.775759 7.082370 6.149792 4.592793 7.203051 5.947879 3.936929 4.859350 8.373782 2.682194 5.305440 2.176473 5.777667 3.420379 6.490937 1.096234 6.871420 3.906219 7.215587 2.160305 3.422387 6.546299 6.304617 4.675536 3.792936 8.168604 7.403806 6.115428 6.175468 8.511282 8.657283 9.197443 2.480739 5.838002 7.042407 0.000000 8.252184 2.886678 2.752562 6.772481 9.596309 7.500596 7.587001 8.975479 9.049314 5.363301 5.076389 11.046170 4.731391 4.092069 3.463560 6.232059 2.171245 4.567568 3.906657 6.535178 1.096782 5.838390 3.450569 2.190515 7.180916 7.536213 7.627016 7.365082 9.594147 9.162579 9.237311 9.716658 11.568061 11.360214 11.525995 5.522279 7.069078 4.241721 5.002889 0.000000 2.933959 4.982758 8.579692 6.131133 8.226690 6.140879 7.546502 6.936090 8.195258 5.460217 3.965211 9.222436 6.376430 3.453806 6.456383 3.450078 5.906035 2.186748 7.576962 2.184385 6.563897 1.093441 8.121160 7.658752 5.188348 6.849747 8.219648 7.734732 7.267358 6.463882 7.863887 9.266096 10.179938 9.042307 9.464011 7.411119 4.355784 2.521041 8.203245 6.455851 0.000000 9.686974 5.752702 2.601902 7.022548 9.520714 8.315033 7.044541 9.506118 8.434538 5.922526 6.458633 10.847043 4.682693 6.418239 3.479814 7.439306 3.914266 7.353427 2.185538 8.248364 3.434838 8.241732 1.093629 2.168517 8.522163 8.425531 7.076202 6.286217 10.426241 9.671696 8.558823 8.684275 11.013788 11.115330 11.638681 4.764853 7.737866 7.588495 2.509230 4.347380 9.074647 0.000000 10.040886 5.191635 0.989318 8.508893 11.318220 9.461454 9.065278 10.884067 10.549260 7.123472 7.037676 12.753309 6.204456 6.260050 4.743557 8.107834 3.941608 6.716121 4.415445 8.449763 2.541848 7.844691 3.246622 1.987483 9.280416 9.511113 9.085563 8.605856 11.612226 11.041672 10.692228 11.066386 13.152302 13.042381 13.351953 6.766513 8.821424 6.412983 5.370097 2.396356 8.401147 3.573989 0.000000 0.2591579 0.1314318 0.0987007 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= 280 280 280 280 280 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 90659 LenC2= 15203 LenP2D= 46720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.51D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 276 276 280 280 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1776.42711527929 -1776.53290160222 -0.105786322934 -1776.78443464415 -0.251533041929 -1776.78300596775 0.001428676402 -1776.81223974658 -0.029233778828 -1776.81387515586 -0.001635409286 -1776.81398675717 -0.000111601303 -1776.81401793004 -0.000031172869 -1776.81402089066 -0.000002960623 -1776.81405425894 -0.000033368279 -1776.81405482084 -0.000000561904 -1776.81405460845 0.000000212396 -1776.81405508475 -0.000000476304 -1776.81405509200 -0.000000007252 -1776.81405509291 -0.000000000906 -1776.81405509309 -0.000000000177 -1776.81405509305 0.000000000038 -1776.81405509 17 1.771368752497e+03 -8.801869810653e+03 2.941475037108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401395. IVT= 282060 IEndB= 282060 NGot= 4160749568 MDV= 3220184214 LenX= 3220184214 LenY= 3220097337 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.60841444e-01 7.13608361e-02 4.71743626e-02 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 17 16 8 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 1 1 -0.028585458 0.022698214 -0.028849631 0.000133693 -0.003037888 0.027833712 0.027525624 -0.006422860 -0.013908854 -0.030579850 -0.002856243 -0.012933523 -0.002687483 -0.005629245 0.002482724 -0.004016815 0.004491357 -0.005624518 0.000443440 -0.002524299 0.004280754 0.001762112 -0.006028792 0.010607834 0.002178395 -0.010581984 0.005531802 0.017324818 0.020815057 0.010956025 0.001247757 -0.000907293 0.004250135 -0.005671662 -0.008356919 0.004615136 0.024527867 -0.010260160 -0.000979981 -0.002789812 0.010102511 -0.005837731 -0.022604633 -0.004369267 -0.002510103 -0.007428743 -0.003311844 -0.004274382 0.013491083 -0.002043400 -0.009885731 0.003438634 0.001146096 0.002579850 0.010694706 -0.002165496 -0.002013861 0.017588752 -0.022567858 0.017353425 -0.006896335 0.005798840 0.008142765 0.004194954 0.016449005 0.004846278 0.001156570 -0.014198728 -0.014353903 -0.014405681 -0.000408814 0.004992257 0.005481319 0.004181047 -0.001481720 -0.002837805 -0.007578514 0.006168974 -0.004856379 -0.011001593 0.001814640 0.006094505 0.002670708 -0.001576795 -0.006233600 -0.000841589 0.004039709 0.002288208 0.012521806 -0.006461762 0.002484960 0.012008298 -0.009114121 -0.004826654 -0.004833430 -0.002114024 -0.001051535 -0.004750315 -0.004191707 -0.002451149 0.012112587 -0.008199410 -0.002317675 0.001816933 0.005582438 -0.004473213 -0.005578063 -0.000979512 -0.002276280 -0.004434178 -0.000550341 0.004081948 -0.000225605 0.003035142 -0.004162118 -0.002179928 -0.001801655 0.000957450 0.005492086 0.004529095 -0.001185270 0.005600901 -0.000969652 0.005298336 -0.001141309 -0.002942201 0.009943017 0.010330166 0.007912423 0.030579850 0.009772245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1776.84393693711 -1776.84396113279 -0.000024195678 -1776.84396037288 0.000000759910 -1776.84396135373 -0.000000980847 -1776.84396142301 -0.000000069276 -1776.84396142835 -0.000000005345 -1776.84396142953 -0.000000001178 -1776.84396142961 -0.000000000085 -1776.84396142966 -0.000000000050 -1776.84396143 9 1.769855642024e+03 -8.698108010813e+03 2.890475503783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401395. IVT= 282060 IEndB= 282060 NGot= 4160749568 MDV= 3220184214 LenX= 3220184214 LenY= 3220097337 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= 43365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704285 -88.091135 -18.797455 -14.017465 -13.995323 -9.973150 -9.971731 -9.948868 -9.946822 -9.941522 -9.936904 -9.931444 -9.928492 -9.926705 -9.926190 -9.924914 -9.924063 -9.922362 -9.921145 -9.915559 -9.915168 -9.911934 -9.907846 -9.900447 -9.183297 -7.692505 -7.009030 -6.995359 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22402 0.97461 1.01030 1.08763 0.92880 1.79435 1.79620 1.79700 0.22821 0.22782 0.22812 0.81367 0.83990 0.84611 0.81662 0.83674 0.87039 0.74104 1.22734 0.97814 1.00702 1.07443 0.89248 1.79957 1.80113 1.79475 0.21055 0.21029 0.21180 0.71689 0.73700 0.64873 0.56405 0.59975 0.54019 1.13231 0.85944 0.94905 0.89849 1.01606 1.21212 1.22520 0.27763 0.42266 0.43915 1.15922 0.83100 0.81377 0.77416 0.95286 1.03313 1.07070 0.12611 0.18606 0.26567 1.15941 0.83091 0.83428 0.73090 0.90639 1.02808 1.07562 0.06328 0.19043 0.24282 1.17431 0.81413 0.73173 0.64851 0.84389 0.95304 0.83964 0.05370 0.19951 0.12230 1.17430 0.81416 0.73081 0.64839 0.90157 0.81650 0.92409 0.10345 0.11583 0.17251 1.17433 0.81416 0.73237 0.62525 0.89380 0.81552 0.92340 0.09765 0.10558 0.19951 1.17433 0.81414 0.73019 0.64269 0.84753 0.93743 0.84661 0.04994 0.20679 0.13883 1.17438 0.81393 0.75847 0.34392 0.84824 0.89983 0.81667 -0.12801 -0.10766 0.20737 1.17437 0.81377 0.75287 0.47402 0.85805 0.90571 0.83184 -0.08688 -0.06138 -0.02095 1.17429 0.81432 0.73496 0.68353 0.79995 0.94185 0.93433 0.09433 0.22113 0.21583 1.17427 0.81397 0.73644 0.60377 0.89606 0.91746 0.82688 0.00442 0.17239 0.33207 1.17443 0.81378 0.73794 0.65706 0.83569 0.90651 0.82427 0.17627 0.13997 0.16732 1.17434 0.81384 0.75130 0.44447 0.90999 0.83993 0.85654 -0.09123 -0.08818 -0.12600 1.17435 0.81390 0.75053 0.54815 0.87987 0.90464 0.83833 0.24394 -0.04958 0.22145 1.17445 0.81379 0.74071 0.63808 0.90787 0.82646 0.82362 0.10976 0.19920 0.09516 1.17440 0.81401 0.75591 0.52924 0.87394 0.91054 0.82429 0.15900 -0.03681 0.20682 1.17440 0.81399 0.75248 0.55257 0.92065 0.84277 0.84322 0.09031 0.21264 0.18447 1.17450 0.81394 0.74724 0.67366 0.82285 0.89239 0.81926 0.06881 -0.02903 0.13624 1.17431 0.81404 0.74329 0.54328 0.91047 0.86521 0.86520 0.12609 0.18823 0.20866 1.17438 0.81408 0.75352 0.53333 0.84859 0.95015 0.81776 0.06280 0.16746 0.12029 1.17433 0.81411 0.74778 0.55488 0.92214 0.84977 0.85980 0.08505 0.18228 0.19025 1.17447 0.81403 0.77520 0.31843 0.75521 0.88387 0.88684 -0.00985 0.05538 0.04602 0.51436 0.25145 0.51112 0.25813 0.51014 0.27827 0.51381 0.26380 0.51465 0.27133 0.50886 0.30198 0.50894 0.30553 0.51481 0.27237 0.51293 0.26302 0.50871 0.30134 0.51286 0.26171 0.51734 0.24537 0.50788 0.19357 0.51289 0.22847 0.51605 0.24450 0.51143 0.23948 0.51100 0.22918 0.51119 0.23545 0.48438 0.15931 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 43 Cl S O 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 H H -0.064330 0.244827 -0.432095 -0.212679 -0.062110 -0.380765 -0.401596 -0.381596 -0.388484 0.372852 0.358579 -0.614536 -0.477728 -0.433238 0.515004 -0.325590 -0.329101 -0.211333 -0.387497 -0.119860 -0.438779 -0.242362 -0.380384 0.300405 0.234191 0.230748 0.211583 0.222386 0.214019 0.189161 0.185536 0.212822 0.224053 0.189951 0.225424 0.237294 0.298552 0.258643 0.239452 0.249092 0.259819 0.253360 0.356308 0.00000 -4.05548219e-01 -2.22090530e-01 8.73290059e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0308 -0.5645 0.2220 1.1960 -139.3831 -152.9681 -158.8407 14.3052 6.8269 11.5040 11.0142 -2.5708 -8.4434 14.3052 6.8269 11.5040 39.6747 -116.8591 -27.5661 35.3101 -4.4722 38.6178 6.4158 -47.4455 -4.3579 -5.7109 -8331.3926 -4202.5082 -1072.0153 537.3731 219.0812 239.6855 90.1612 -166.4238 -51.1996 -2328.0311 -1707.3323 -895.8622 56.4379 -34.5811 17.5686 0 -1776.8439614 7.226E-9 5.101E-5 8.1887932,-1.911338,-6.2774553,10.6355854,5.0756184,8.5529231 C01 [X(C19H19Cl1N2O1S1)] -0.4055482 -0.2220905 0.087329 @ -0.000027961 0.000015459 -0.000022202 0.000004068 0.000009882 0.000040375 0.000073533 -0.000000151 -0.000015733 -0.000218765 -0.000021596 -0.000065837 0.000033864 -0.000010639 0.000075291 0.000099997 -0.000017283 -0.000000718 0.000145249 0.000020832 0.000019203 -0.000029750 0.000063870 -0.000018730 0.000016556 -0.000023403 -0.000137302 0.000217062 0.000158083 0.000019416 -0.000067441 -0.000169397 -0.000037723 -0.000099238 -0.000005866 -0.000024031 0.000020151 -0.000001267 0.000040105 -0.000004938 0.000037804 -0.000016046 -0.000107737 -0.000048645 -0.000007843 -0.000054728 0.000095918 0.000006721 0.000055081 -0.000019383 -0.000050646 0.000004043 -0.000027835 0.000006678 0.000049540 0.000007974 0.000002849 0.000067472 -0.000068928 0.000061160 0.000042734 0.000023713 0.000036863 -0.000011231 0.000028424 -0.000044925 -0.000036623 -0.000001118 -0.000004617 -0.000112652 0.000007950 0.000002962 0.000008952 -0.000004814 0.000003222 -0.000015374 0.000012805 -0.000016135 -0.000039268 0.000012522 0.000000627 0.000002026 -0.000002717 0.000038752 0.000002354 -0.000005411 -0.000000506 0.000001340 -0.000043206 0.000030795 0.000005149 -0.000036727 0.000054573 -0.000007837 0.000030906 0.000019472 0.000016463 0.000018210 0.000010621 0.000007921 -0.000018365 0.000031246 0.000017971 0.000000394 -0.000003562 -0.000041778 0.000000219 0.000004178 0.000011089 -0.000010075 -0.000000849 -0.000005142 0.000000684 -0.000014787 -0.000001457 0.000000177 -0.000001070 -0.000016871 -0.000002607 -0.000029701 -0.000012382 -0.000013516 -0.000006078 0.000007819 0.000005994 0.000017015 0.000000736 0.000001130 -0.000003084 339.7340999999997 AuxInfo=1/0/N:12,19,22,23,18,8,9,6,7,13,16,21,15,20,24,11,10,14,17,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClSONNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s10;s2s11;s13;s11;s2s15;s14;s15;s1s16;s17;s18s20;s19;s3s21s23;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s16;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000050334 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H19ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.7340999999997 0 1 AuxInfo=1/0/N:12,19,22,23,18,8,9,6,7,13,16,21,15,20,24,11,10,14,17,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClSONNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s10;s2s11;s13;s11;s2s15;s14;s15;s1s16;s17;s18s20;s19;s3s21s23;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s16;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19149.inp" -scrdir="/scratch/" chk=000050334-Freq.chk nprocshared=8 mem=31GB #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 000050334 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 35 32 16 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 1 1 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 3 0 0 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 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 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| 0.000207 0.000056 0.030919 0.011058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.440328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2260.9328781340 294 676 294 94 94 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 43 43 43 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 0 339.7340999999997 AuxInfo=1/0/N:12,19,22,23,18,8,9,6,7,13,16,21,15,20,24,11,10,14,17,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClSONNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s10;s2s11;s13;s11;s2s15;s14;s15;s1s16;s17;s18s20;s19;s3s21s23;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s16;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.464479 0.000000 9.950307 5.264575 0.000000 5.351798 4.505926 8.107588 0.000000 6.760232 7.172913 10.868860 2.894943 0.000000 5.392359 4.874337 9.166360 1.489825 2.474098 0.000000 6.538839 5.588316 8.532248 1.476827 2.490577 2.459693 0.000000 5.586394 6.380199 10.543928 2.490952 1.480945 1.535511 2.898039 0.000000 6.690020 6.934295 10.007915 2.475524 1.479148 2.876409 1.539926 2.427806 0.000000 5.278234 3.246132 6.767468 1.424480 4.310768 2.494688 2.510103 3.785662 3.793329 0.000000 4.127114 2.852259 6.844876 2.446840 5.147776 3.011777 3.801834 4.242024 4.828282 1.497074 0.000000 7.433221 8.605986 12.285451 4.299683 1.475256 3.806625 3.817953 2.459940 2.456774 5.723882 6.459764 0.000000 6.434873 3.212989 5.736899 2.447481 5.133461 3.637342 2.887280 4.906363 4.384624 1.384347 2.549884 6.562579 0.000000 4.623510 1.842725 6.252770 3.721369 6.396924 4.073996 5.050710 5.411076 6.171936 2.584643 1.422129 7.731188 3.206288 0.000000 6.993080 2.844157 4.270149 3.859184 6.602264 4.983226 4.324386 6.313265 5.814514 2.589284 3.181500 8.027586 1.470536 3.289425 0.000000 2.788145 4.159586 7.910803 2.846433 5.067103 3.237343 4.171973 4.026299 4.802127 2.500978 1.425918 6.172514 3.686325 2.438363 4.392008 0.000000 7.040690 1.845855 3.749802 4.666839 7.485570 5.524810 5.417711 6.970080 6.887761 3.271951 3.320934 8.935139 2.562741 2.797015 1.424548 4.609888 0.000000 4.100686 2.797464 6.858750 4.856458 7.354754 5.030193 6.254843 6.205846 7.224339 3.869378 2.467611 8.585542 4.572724 1.414026 4.529175 2.813834 3.844069 0.000000 7.981707 4.144742 3.693279 4.855603 7.420290 6.129807 4.979899 7.340468 6.425315 3.758118 4.450441 8.786677 2.497745 4.622693 1.429813 5.504706 2.425934 5.761525 0.000000 1.827143 4.637429 8.383771 4.211949 6.226468 4.366432 5.560095 5.037296 6.091354 3.798339 2.452399 7.211341 4.905197 2.796424 5.367151 1.401413 5.291391 2.414434 6.477383 0.000000 7.991873 2.794173 2.476680 6.053295 8.876276 6.934427 6.737763 8.376421 8.218622 4.654103 4.593158 10.322551 3.851729 3.877772 2.480509 5.783275 1.411523 4.616756 2.810001 6.284718 0.000000 2.795618 4.130435 7.937235 5.074889 7.296435 5.167952 6.489340 6.059559 7.208971 4.367089 2.871801 8.368942 5.299563 2.458920 5.459577 2.460070 5.012276 1.411198 6.622141 1.408760 5.815627 0.000000 8.846309 4.660408 2.404615 6.198706 8.815531 7.426238 6.383008 8.686219 7.826978 5.010189 5.475926 10.187884 3.806359 5.362060 2.485356 6.529533 2.820754 6.323188 1.404050 7.326268 2.450454 7.268270 0.000000 8.845421 4.119540 1.405430 6.705229 9.466845 7.771905 7.146859 9.143441 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4.639625 5.801351 2.660641 4.988115 7.123083 6.369007 5.847718 7.545606 8.234789 6.795713 7.155862 8.827732 8.268311 8.184223 9.106512 4.905061 4.107433 2.449528 2.514616 4.210307 3.744871 1.800512 0.000000 8.392243 9.241316 12.623115 4.891227 2.120128 4.589253 4.095230 3.410598 2.698633 6.296631 7.200598 1.104812 6.954524 8.489997 8.410152 7.011685 9.422285 9.435700 9.033437 8.128203 10.783271 9.289003 10.435804 11.239529 5.510583 4.736843 4.244540 4.774427 3.665246 3.795599 3.133764 2.425831 0.000000 6.962377 8.973867 12.570054 4.606913 2.176953 4.233538 4.240074 2.799134 2.793617 6.000426 6.579918 1.119710 6.919303 7.902052 8.351136 6.061254 9.263845 8.639316 9.084151 6.997382 10.634756 8.251718 10.473422 11.181704 4.912520 4.753880 4.777593 4.888812 3.095166 2.655708 2.648951 3.083602 1.800012 0.000000 7.771948 8.943063 12.940632 4.896210 2.119503 4.086867 4.604749 2.698622 3.407457 6.292742 6.922410 1.104661 7.206557 8.098300 8.670949 6.640325 9.466986 8.885082 9.533016 7.576059 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3.450078 5.906035 2.186748 7.576961 2.184385 6.563897 1.093440 8.121159 7.658752 5.188347 6.849747 8.219647 7.734732 7.267357 6.463881 7.863887 9.266095 10.179938 9.042306 9.464011 7.411119 4.355784 2.521040 8.203245 6.455851 0.000000 9.686974 5.752702 2.601903 7.022548 9.520714 8.315033 7.044541 9.506118 8.434539 5.922526 6.458634 10.847043 4.682693 6.418239 3.479814 7.439306 3.914266 7.353427 2.185538 8.248364 3.434838 8.241732 1.093629 2.168517 8.522164 8.425530 7.076201 6.286217 10.426241 9.671696 8.558823 8.684275 11.013788 11.115330 11.638680 4.764852 7.737867 7.588496 2.509230 4.347380 9.074647 0.000000 10.040885 5.191634 0.989317 8.508892 11.318220 9.461454 9.065278 10.884067 10.549260 7.123472 7.037675 12.753309 6.204456 6.260050 4.743557 8.107833 3.941607 6.716120 4.415445 8.449763 2.541848 7.844691 3.246622 1.987483 9.280416 9.511112 9.085562 8.605855 11.612225 11.041671 10.692228 11.066385 13.152301 13.042380 13.351952 6.766512 8.821424 6.412983 5.370096 2.396355 8.401146 3.573990 0.000000 C19H19ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:12,19,22,23,18,8,9,6,7,13,16,21,15,20,24,11,10,14,17,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClSONNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s5;s10;s2s11;s13;s11;s2s15;s14;s15;s1s16;s17;s18s20;s19;s3s21s23;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s16;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2591579 0.1314318 0.0987007 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= 18145 NPrTT= 90659 LenC2= 15203 LenP2D= 46720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.51D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 276 277 277 279 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1776.49140923411 -1776.57470468528 -0.083295451176 -1776.80182717372 -0.227122488438 -1776.78905321017 0.012773963547 -1776.83515402722 -0.046100817049 -1776.84353378433 -0.008379757102 -1776.84375178407 -0.000217999748 -1776.84381164094 -0.000059856864 -1776.84381568985 -0.000004048915 -1776.84398625841 -0.000170568561 -1776.84398638521 -0.000000126792 -1776.84398654311 -0.000000157904 -1776.84398693701 -0.000000393903 -1776.84398695735 -0.000000020336 -1776.84398695944 -0.000000002095 -1776.84398695961 -0.000000000165 -1776.84398695956 0.000000000053 -1776.84398695965 -0.000000000095 -1776.84398696 18 1.769855524205e+03 -8.698107627383e+03 2.890475238085e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401879. IVT= 282544 IEndB= 282544 NGot= 4160749568 MDV= 3220183730 LenX= 3220183730 LenY= 3220096853 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= 43365 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953132186. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 9.28D+02 1.75D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 2.50D+02 1.97D+00. 129 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.02D+00 1.07D-01. 129 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 9.85D-04 2.61D-03. 95 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.96D-07 4.12D-05. 13 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.77D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 2.90D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 627 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.766 -27.553 264.266 5.969 21.561 173.351 664.746 -73.015 497.045 24.776 59.298 341.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3901S 2017-05-16T19:25:38.000+02:00 -100.70429 -88.09114 -18.79746 -14.01747 -13.99533 -9.97315 -9.97173 -9.94887 -9.94682 -9.94153 -9.93690 -9.93144 -9.92849 -9.92670 -9.92619 -9.92491 -9.92406 -9.92236 -9.92115 -9.91556 -9.91517 -9.91194 -9.90785 -9.90045 -9.18330 -7.69251 -7.00903 -6.99536 -6.99501 -5.71584 -5.71120 -5.70111 -0.97479 -0.87678 -0.83845 -0.81570 -0.79321 -0.77158 -0.72727 -0.72149 -0.70487 -0.69574 -0.68069 -0.67562 -0.64481 -0.62419 -0.60083 -0.58687 -0.57402 -0.56327 -0.55498 -0.53036 -0.51645 -0.49685 -0.48697 -0.47047 -0.45147 -0.44492 -0.43629 -0.42730 -0.42105 -0.41962 -0.41293 -0.40497 -0.40268 -0.39564 -0.38573 -0.38487 -0.37180 -0.36662 -0.36066 -0.35541 -0.35439 -0.34406 -0.34084 -0.33521 -0.33044 -0.32433 -0.32255 -0.31571 -0.30766 -0.30635 -0.30261 -0.29038 -0.28298 -0.27049 -0.26869 -0.24173 -0.23539 -0.22507 -0.21103 -0.19503 -0.17093 -0.16605 -0.07512 -0.05494 -0.04612 -0.03698 -0.01804 0.00894 0.02315 0.02803 0.03267 0.06443 0.07617 0.08231 0.08862 0.10086 0.10362 0.11071 0.11691 0.11933 0.12168 0.12823 0.13092 0.13529 0.13892 0.14300 0.14767 0.15082 0.16378 0.16619 0.17185 0.17267 0.18038 0.18070 0.18321 0.18888 0.19041 0.19241 0.20335 0.20536 0.21400 0.21815 0.22177 0.22611 0.23675 0.24695 0.25031 0.25883 0.26828 0.27354 0.27446 0.28887 0.28996 0.29416 0.29798 0.30787 0.31387 0.32483 0.32670 0.32957 0.33239 0.33351 0.34000 0.34793 0.34844 0.35701 0.35789 0.36512 0.36653 0.37150 0.37620 0.38021 0.38341 0.38947 0.39441 0.39713 0.39938 0.40213 0.40733 0.41428 0.41727 0.42473 0.42840 0.43637 0.44177 0.44830 0.45625 0.46497 0.47866 0.48199 0.49615 0.51154 0.51884 0.52369 0.52858 0.53582 0.54889 0.55487 0.56728 0.57994 0.59049 0.59321 0.59979 0.61178 0.61595 0.61702 0.63668 0.64207 0.65038 0.66331 0.68201 0.68928 0.69507 0.70743 0.71378 0.72825 0.73915 0.74776 0.77128 0.78558 0.78779 0.80318 0.82859 0.83322 0.84953 0.86015 0.89287 0.89869 0.90327 0.91153 0.91945 0.92522 0.93885 0.94443 0.95369 0.96598 0.97306 0.99261 0.99801 1.01489 1.02421 1.03672 1.04313 1.05495 1.06521 1.06753 1.07197 1.11531 1.13313 1.14037 1.14256 1.15270 1.16091 1.16568 1.16848 1.18134 1.20565 1.22054 1.24463 1.25676 1.29394 1.30403 1.32728 1.42123 1.43513 1.45848 1.51592 1.52543 1.57239 1.71778 5.14953 5.19164 5.25559 5.87473 5.90778 5.91049 7.52196 8.81581 22.25764 22.39319 22.49123 22.50987 22.54342 22.56423 22.56720 22.57811 22.58370 22.60460 22.62944 22.66211 22.67079 22.68033 22.68488 22.70939 22.76132 22.78251 22.79133 31.52357 31.56950 41.51364 191.78776 217.71846 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 43 Cl S O 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 H H -0.064308 0.244729 -0.432091 -0.212720 -0.062134 -0.380698 -0.401625 -0.381685 -0.388418 0.372809 0.358977 -0.614506 -0.477870 -0.433406 0.515092 -0.325617 -0.329059 -0.211294 -0.387457 -0.119967 -0.438831 -0.242348 -0.380378 0.300437 0.234182 0.230758 0.211580 0.222388 0.214036 0.189165 0.185531 0.212814 0.224047 0.189950 0.225424 0.237322 0.298553 0.258617 0.239439 0.249091 0.259811 0.253348 0.356312 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 Cl S O N N C C C C C C C C C C C C C C C C C C C -0.064308 0.244729 -0.075779 -0.212720 -0.062134 0.084242 0.032343 0.021515 0.009927 0.372809 0.358977 0.024915 -0.240548 -0.433406 0.515092 -0.027064 -0.329059 0.047323 -0.148017 -0.119967 -0.189740 0.017464 -0.127030 0.300437 0.00000 -3.93894324e-01 -2.33242135e-01 1.07391804e-01 3.69765788e+02 -2.75533052e+01 2.64266088e+02 5.96867577e+00 2.15605929e+01 1.73350778e+02 -4.4758 -0.0020 0.0010 0.0011 7.0903 7.6680 31.6103 34.2768 56.3561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5201 34.2591 56.3434 63.5622 80.4275 88.1422 117.6833 149.7421 180.2305 185.2197 197.6959 207.7982 222.7163 239.5219 255.7358 277.8052 286.3278 304.6125 323.5368 347.0993 349.5850 353.6857 361.6078 387.3083 401.5677 413.3573 424.2588 443.6804 471.8514 477.8787 488.8483 496.6517 543.1145 546.3877 583.1181 593.6243 640.3105 652.9898 673.0322 684.7766 717.5068 735.6848 754.1302 784.0131 790.6317 815.1737 818.5577 838.5592 847.2698 854.7994 864.9059 911.9294 919.8618 936.4888 951.7103 957.0501 1004.9319 1019.2430 1032.6533 1042.4626 1052.8481 1071.3134 1079.8468 1081.3005 1115.0665 1122.8388 1128.3907 1141.5695 1147.1701 1149.3060 1160.9518 1199.4130 1216.7164 1218.8135 1231.9793 1235.7602 1249.2945 1282.2525 1287.6924 1294.4124 1336.8077 1342.2656 1347.1724 1355.4789 1358.9569 1370.6261 1376.7307 1378.0378 1402.8194 1409.4550 1430.7726 1450.5840 1454.7240 1458.9765 1460.7375 1468.1150 1474.5129 1480.3185 1483.7320 1548.7361 1569.3201 1584.7491 1607.1674 1613.9917 2838.3256 2844.4542 2865.4307 2912.9114 2934.6886 3021.1216 3027.9806 3034.8924 3046.2559 3078.9814 3079.4303 3117.7030 3126.3324 3130.6771 3151.9175 3164.7711 3173.1507 3176.4859 3582.6070 8.9746 5.2758 5.0587 2.9110 4.2654 7.0100 4.8073 4.8090 6.5886 4.0731 4.1897 3.4326 1.3006 6.4287 4.3607 4.2909 2.7745 5.1384 2.4569 5.9438 4.8068 1.1450 3.1468 3.8301 2.5048 5.7499 3.6077 3.8893 4.2975 3.7700 3.4098 5.1824 4.6368 4.3299 5.0339 4.4501 3.4154 3.2678 6.7594 6.3998 3.7007 4.6354 3.6761 3.7234 4.8448 1.5997 1.3595 1.5943 1.5725 1.5904 5.5076 1.9358 2.3927 2.0144 1.3527 1.3764 2.5086 4.1427 2.7843 2.7978 1.7263 1.6556 1.7891 2.0141 1.9239 1.6041 1.5750 1.9348 1.3364 2.5196 2.9459 1.1144 1.5647 2.0390 2.0146 1.4733 1.8158 2.4995 1.6202 1.4617 1.7063 1.3160 2.1589 1.7502 2.8652 1.9721 1.6895 2.1215 2.5780 3.4708 1.1719 2.7310 1.0774 1.0820 1.0689 1.1058 1.1087 1.0540 3.1540 7.1030 6.3083 8.0596 7.2517 6.5766 1.0711 1.0667 1.0591 1.0679 1.0699 1.0733 1.0883 1.0896 1.0913 1.1007 1.0913 1.0862 1.0915 1.0895 1.0888 1.0915 1.0954 1.0972 1.0660 0.0053 0.0036 0.0095 0.0069 0.0163 0.0321 0.0392 0.0635 0.1261 0.0823 0.0965 0.0873 0.0380 0.2173 0.1680 0.1951 0.1340 0.2809 0.1515 0.4219 0.3461 0.0844 0.2424 0.3385 0.2380 0.5788 0.3826 0.4511 0.5637 0.5073 0.4801 0.7532 0.8059 0.7616 1.0085 0.9239 0.8250 0.8210 1.8040 1.7681 1.1225 1.4782 1.2318 1.3485 1.7843 0.6263 0.5367 0.6605 0.6651 0.6847 2.4275 0.9485 1.1928 1.0409 0.7218 0.7428 1.4926 2.5357 1.7493 1.7914 1.1275 1.1195 1.2291 1.3875 1.4094 1.1916 1.1815 1.4856 1.0362 1.9609 2.3394 0.9445 1.3648 1.7846 1.8016 1.3256 1.6698 2.4213 1.5828 1.4430 1.7966 1.3969 2.3085 1.8946 3.1176 2.1829 1.8868 2.3736 2.9891 4.0624 1.4135 3.3857 1.3434 1.3570 1.3438 1.4043 1.4202 1.3608 4.0909 10.0380 9.1534 11.9257 11.0360 10.0939 5.0840 5.0851 5.1236 5.3387 5.4292 5.7717 5.8789 5.9128 5.9664 6.1478 6.0973 6.2205 6.2856 6.2914 6.3733 6.4411 6.4986 6.5224 8.0613 0.2586 0.3556 0.3775 0.5183 0.1042 0.5114 0.8922 4.8807 1.1204 3.8300 0.2886 2.0682 0.3929 0.9642 1.1930 3.4427 3.5384 1.2586 9.5946 0.3332 1.1485 139.5264 2.0878 1.5224 2.1908 8.9310 4.4043 7.1213 21.4963 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