Gaussian 09 GINC-KIMIK2021 CBGUSER 000210338 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 345.2819031999998 0 1 AuxInfo=1/0/N:12,17,18,20,21,11,16,19,14,15,23,13,22,10,3,9,6,7,8,4,5,1,2/E:(2,3)(4,5)(9,10)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,18.1,19.1/rA:43SSFOOOO1O1NCCCC3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2;s2;s2;;s4s5;s10;s11;s10;s4;s5s14;s9s12;s13;s13;s9;s17;s18;s3s20s21;s1s19;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s18;s9;s19;s19;s20;s21;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23955.inp" -scrdir="/scratch/" chk=000210338.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210338 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 32 32 19 16 16 16 16 16 14 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 1 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 1 0 0 0 0 0 2 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 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 1 1 2 2 2 3 4 4 5 5 6 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 23 23 2 23 6 7 8 22 10 14 10 15 43 16 19 36 11 13 12 24 25 16 26 27 17 18 15 28 29 30 31 32 33 20 34 21 35 23 37 38 22 39 22 40 41 42 2.0565 1.8218 1.6792 1.4243 1.4219 1.3344 1.4446 1.4479 1.449 1.4473 0.9717 1.4963 1.4965 1.0272 1.5296 1.5155 1.5297 1.1085 1.1111 1.5368 1.1079 1.1122 1.4018 1.4019 1.5356 1.1019 1.102 1.1019 1.102 1.1116 1.1135 1.3966 1.0937 1.3967 1.0929 1.5274 1.1163 1.1144 1.3982 1.0885 1.3983 1.0885 1.1131 1.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 6 6 7 10 10 2 16 16 19 4 4 4 5 5 11 10 10 10 12 12 24 11 11 11 16 16 26 10 10 17 4 4 4 15 15 28 5 5 5 14 14 30 9 9 9 12 12 32 13 13 20 13 13 21 9 9 9 23 23 37 17 17 22 18 18 22 3 3 20 1 1 1 19 19 41 1 2 2 2 2 2 2 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 6 7 8 7 8 8 14 15 43 19 36 36 5 11 13 11 13 13 12 24 25 24 25 25 16 26 27 26 27 27 17 18 18 15 28 29 28 29 29 14 30 31 30 31 31 12 32 33 32 33 33 20 34 34 21 35 35 23 37 38 37 38 38 22 39 39 22 40 40 20 21 21 19 41 42 41 42 42 102.6223 97.4662 109.8886 109.8566 105.5306 106.6796 123.9536 109.3538 109.3516 117.2528 111.8025 109.7363 109.4669 105.0795 108.671 110.5199 106.5878 109.7881 115.6092 112.1319 108.7694 108.1372 111.2258 110.4018 105.9351 110.8193 110.2036 109.6598 110.4969 109.6817 105.8585 119.9488 119.536 120.5131 105.2605 107.2578 104.6144 113.6917 114.4915 110.6837 105.227 104.7362 107.1835 114.4504 113.7086 110.6969 108.9294 113.0958 107.7909 110.2792 109.8373 106.8342 120.2993 119.3674 120.3319 120.2836 119.4809 120.232 106.9793 113.2592 108.963 111.1073 110.2647 106.2708 117.796 120.8585 121.3454 117.8044 120.8583 121.3372 118.3551 118.3431 123.3018 109.629 106.8503 110.9896 110.872 112.3463 105.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 2 2 2 1 7 8 14 14 14 10 10 10 15 15 15 10 10 10 19 19 19 36 36 36 16 16 16 36 36 36 4 4 4 5 5 5 13 13 13 4 4 5 5 11 11 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 10 10 18 18 10 10 17 17 4 4 4 28 28 28 29 29 29 13 13 34 34 13 13 35 35 9 9 9 37 37 37 38 38 38 17 17 39 39 18 18 40 40 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 23 23 23 6 6 6 10 10 10 14 14 14 10 10 10 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 6 7 8 19 41 42 43 43 43 5 11 13 15 28 29 4 11 13 14 30 31 12 32 33 12 32 33 23 37 38 23 37 38 12 24 25 12 24 25 12 24 25 17 18 17 18 17 18 16 26 27 16 26 27 16 26 27 9 32 33 9 32 33 9 32 33 20 34 20 34 21 35 21 35 5 30 31 5 30 31 5 30 31 22 39 22 39 22 40 22 40 1 41 42 1 41 42 1 41 42 3 21 3 21 3 20 3 20 72.1133 -178.3396 -38.6863 -81.6667 158.1178 43.0265 134.4202 21.3086 -112.1962 23.7036 137.4781 -94.6697 -14.9616 106.4306 -135.9736 -23.4295 -138.6567 95.4359 14.2351 135.2426 -107.1212 176.215 53.2184 -64.6532 54.5567 -68.4399 173.6885 166.1787 -71.0643 46.9799 -72.0078 50.7491 168.7934 66.3026 -170.2614 -55.6508 179.0827 -57.4813 57.1293 -58.6069 64.8291 179.4397 -27.9396 152.5823 -143.3994 37.1225 96.0097 -83.4684 -177.2859 60.0911 -56.0559 60.6685 -61.9546 -178.1015 -56.6346 -179.2576 64.5954 177.6863 -57.6456 59.8394 -59.8611 64.807 -177.7081 56.4692 -178.8627 -61.3777 -179.0075 1.4149 0.4654 -179.1121 179.0404 -1.6329 -0.4347 178.892 0.408 -114.0081 117.4049 -116.6913 128.8926 0.3056 114.7184 0.3023 -128.2847 -0.1649 179.9056 179.4085 -0.521 0.1057 -179.9835 -179.216 0.6949 -176.6042 -58.8704 59.4928 59.3091 177.0429 -64.5939 -58.2501 59.4837 177.847 179.9483 -0.1706 -0.1225 179.7586 -179.9187 0.2002 0.1709 -179.7102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 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= 17391 NPrTT= 86446 LenC2= 13150 LenP2D= 39877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.39D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00090 0.00192 0.00279 0.00361 0.00371 0.00405 0.00411 0.00455 0.00578 0.00590 0.01161 0.01435 0.01493 0.02063 0.02104 0.02113 0.02117 0.02121 0.02123 0.02131 0.02176 0.03583 0.03723 0.04165 0.04374 0.04494 0.04615 0.04817 0.04880 0.05027 0.05060 0.05387 0.05548 0.05553 0.05649 0.05905 0.06448 0.08068 0.08367 0.08540 0.08693 0.09016 0.09767 0.10090 0.10678 0.11053 0.11258 0.11768 0.11977 0.12206 0.12314 0.12475 0.12818 0.12904 0.13081 0.13816 0.14338 0.15213 0.15942 0.16000 0.16005 0.16035 0.16247 0.17310 0.19799 0.20792 0.21781 0.21852 0.21974 0.22006 0.22088 0.22246 0.22593 0.22763 0.23102 0.23219 0.23790 0.25000 0.25000 0.25290 0.26890 0.27915 0.28889 0.29497 0.29743 0.30935 0.31816 0.31994 0.32194 0.32256 0.32367 0.32436 0.32467 0.32674 0.32742 0.32777 0.32826 0.33081 0.33432 0.33487 0.33564 0.33945 0.34217 0.34443 0.34568 0.34749 0.34986 0.35008 0.36146 0.37239 0.40116 0.41796 0.41908 0.43435 0.45478 0.45959 0.46068 0.49284 0.51489 0.53686 0.64278 1.07530 RFO step: Lambda=-1.40334350D-08. 1 2 0.00126131 0.00000084 0.00000050 0.00000012 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 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 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 4.69854 3.53039 3.52030 3.05742 3.07206 2.66468 2.80646 2.81287 2.78948 2.79576 1.89687 2.78444 2.77163 1.94254 2.90167 2.90151 2.91469 2.09254 2.08929 2.91118 2.09575 2.08792 2.67470 2.68019 2.92677 2.08648 2.08639 2.07880 2.09202 2.11384 2.09467 2.67057 2.06772 2.66692 2.06932 2.91233 2.10657 2.09167 2.65455 2.06713 2.65770 2.06715 2.08905 2.09962 1.64980 1.69349 2.03843 1.86187 1.87024 1.88618 2.07112 1.87830 1.81945 1.86613 2.05781 1.98668 1.98975 1.83370 1.90543 1.92530 1.86971 1.92684 1.99517 1.98242 1.88361 1.86324 1.92540 1.92563 1.87964 1.94281 1.91500 1.91465 1.90839 1.90918 1.87245 2.11543 2.08156 2.08594 1.82668 1.90356 1.87921 1.96813 1.96147 1.91978 1.80088 1.86729 1.92388 1.99067 1.94997 1.92502 1.94184 1.95181 1.88363 1.90825 1.91735 1.85889 2.10582 2.07424 2.10308 2.10639 2.08304 2.09351 1.89781 1.99234 1.88616 1.90309 1.91775 1.86589 2.06210 2.12600 2.09508 2.06127 2.12710 2.09480 2.07008 2.06827 2.14484 1.95247 1.87868 1.86344 1.95325 1.92627 1.88602 1.86100 -2.44505 -0.08150 -1.79892 2.33157 0.31009 2.75960 0.64965 -1.60120 0.35596 2.35630 -1.72065 0.05651 2.16670 -2.03382 -0.64468 -2.66976 1.43090 0.66943 2.77464 -1.41517 -3.08514 1.05853 -0.98044 0.79850 -1.34102 2.90320 2.85289 -1.30134 0.77189 -1.03199 1.09696 -3.11299 1.06173 -3.08095 -1.06455 3.03866 -1.10402 0.91239 -1.10392 1.03659 3.05299 -0.36530 2.80066 -2.38427 0.78170 1.78968 -1.32754 -3.12243 1.04597 -1.00688 1.04345 -1.07133 -3.12418 -1.03124 3.13715 1.08430 -3.11769 -0.95327 1.08076 -0.99905 1.16538 -3.08378 1.04675 -3.07201 -1.03798 -3.11787 0.03418 -0.00071 -3.13185 3.11860 -0.04676 0.00096 3.11879 -0.44448 -2.46330 1.62201 -2.51134 1.75302 -0.44485 1.58982 -0.42900 -2.62688 0.00153 -3.13855 3.13250 -0.00758 -0.00203 3.13436 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0.00008 0.00001 0.00001 -0.00005 -0.00012 -0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00015 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00016 0.00003 0.00014 -0.00002 -0.00021 0.00000 0.00003 0.00003 -0.00002 -0.00021 0.00022 0.00009 0.00016 0.00003 0.00007 -0.00001 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00007 0.00007 0.00007 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00007 -0.00004 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00008 -0.00002 -0.00008 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00005 0.00013 0.00000 -0.00002 -0.00007 0.00002 0.00025 0.00007 0.00023 -0.00051 -0.00054 -0.00062 -0.00138 -0.00148 -0.00138 -0.00041 -0.00042 -0.00038 0.00048 0.00051 0.00048 0.00017 0.00010 0.00016 0.00013 0.00008 0.00005 0.00020 0.00021 0.00019 -0.00046 -0.00044 -0.00046 -0.00125 -0.00128 -0.00125 -0.00062 -0.00066 -0.00062 0.00003 0.00003 0.00002 0.00007 0.00007 0.00006 -0.00002 -0.00001 -0.00002 0.00024 0.00020 0.00024 0.00020 0.00033 0.00029 -0.00016 -0.00015 -0.00013 -0.00017 -0.00015 -0.00014 -0.00014 -0.00013 -0.00012 0.00001 0.00004 0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00008 -0.00012 -0.00003 -0.00008 0.00008 0.00005 0.00004 0.00001 -0.00038 -0.00034 -0.00033 -0.00031 -0.00027 -0.00026 -0.00033 -0.00028 -0.00027 -0.00001 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00017 0.00029 0.00025 0.00011 0.00022 0.00019 0.00016 0.00028 0.00024 -0.00001 0.00004 -0.00002 0.00004 0.00002 -0.00004 0.00002 -0.00004 4.69808 3.53032 3.52048 3.05751 3.07207 2.66471 2.80639 2.81289 2.78956 2.79577 1.89688 2.78439 2.77151 1.94251 2.90166 2.90154 2.91468 2.09253 2.08929 2.91120 2.09576 2.08793 2.67469 2.68019 2.92670 2.08647 2.08641 2.07880 2.09203 2.11383 2.09467 2.67057 2.06772 2.66693 2.06932 2.91248 2.10655 2.09165 2.65455 2.06712 2.65770 2.06715 2.08904 2.09963 1.64996 1.69352 2.03857 1.86186 1.87003 1.88619 2.07115 1.87833 1.81943 1.86592 2.05803 1.98677 1.98991 1.83373 1.90550 1.92529 1.86966 1.92680 1.99517 1.98243 1.88361 1.86325 1.92540 1.92563 1.87963 1.94281 1.91499 1.91465 1.90838 1.90920 1.87244 2.11544 2.08155 2.08595 1.82665 1.90349 1.87928 1.96819 1.96146 1.91975 1.80085 1.86728 1.92392 1.99065 1.95004 1.92498 1.94183 1.95185 1.88363 1.90822 1.91735 1.85888 2.10582 2.07423 2.10309 2.10639 2.08306 2.09349 1.89783 1.99243 1.88615 1.90301 1.91775 1.86588 2.06209 2.12601 2.09508 2.06126 2.12712 2.09480 2.07007 2.06825 2.14486 1.95243 1.87881 1.86344 1.95323 1.92620 1.88604 1.86125 -2.44499 -0.08126 -1.79943 2.33103 0.30946 2.75822 0.64817 -1.60258 0.35555 2.35588 -1.72103 0.05699 2.16721 -2.03334 -0.64450 -2.66966 1.43106 0.66955 2.77472 -1.41512 -3.08494 1.05874 -0.98024 0.79804 -1.34146 2.90273 2.85164 -1.30263 0.77064 -1.03261 1.09630 -3.11361 1.06175 -3.08092 -1.06453 3.03873 -1.10395 0.91245 -1.10394 1.03657 3.05296 -0.36506 2.80086 -2.38403 0.78189 1.79002 -1.32725 -3.12259 1.04582 -1.00702 1.04329 -1.07148 -3.12432 -1.03139 3.13702 1.08419 -3.11768 -0.95323 1.08078 -0.99904 1.16541 -3.08376 1.04675 -3.07199 -1.03797 -3.11794 0.03405 -0.00074 -3.13193 3.11869 -0.04671 0.00100 3.11880 -0.44486 -2.46364 1.62168 -2.51165 1.75276 -0.44510 1.58949 -0.42929 -2.62715 0.00152 -3.13855 3.13254 -0.00754 -0.00204 3.13435 -3.11969 0.01670 -3.05645 -0.94637 1.15469 1.04434 -3.12876 -1.02770 -0.99533 1.11475 -3.06737 -3.14081 -0.00268 -0.00071 3.13743 3.14107 0.00293 0.00458 -3.13356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.006646 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.183349e-08 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 1 1 2 2 2 3 4 4 5 5 6 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 23 23 2 23 6 7 8 22 10 14 10 15 43 16 19 36 11 13 12 24 25 16 26 27 17 18 15 28 29 30 31 32 33 20 34 21 35 23 37 38 22 39 22 40 41 42 2.4864 1.8682 1.8629 1.6179 1.6257 1.4101 1.4851 1.4885 1.4761 1.4794 1.0038 1.4735 1.4667 1.0279 1.5355 1.5354 1.5424 1.1073 1.1056 1.5405 1.109 1.1049 1.4154 1.4183 1.5488 1.1041 1.1041 1.1001 1.1071 1.1186 1.1085 1.4132 1.0942 1.4113 1.095 1.5411 1.1148 1.1069 1.4047 1.0939 1.4064 1.0939 1.1055 1.1111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 6 6 7 10 10 2 16 16 19 4 4 4 5 5 11 10 10 10 12 12 24 11 11 11 16 16 26 10 10 17 4 4 4 15 15 28 5 5 5 14 14 30 9 9 9 12 12 32 13 13 20 13 13 21 9 9 9 23 23 37 17 17 22 18 18 22 3 3 20 1 1 1 19 19 41 1 2 2 2 2 2 2 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 6 7 8 7 8 8 14 15 43 19 36 36 5 11 13 11 13 13 12 24 25 24 25 25 16 26 27 26 27 27 17 18 18 15 28 29 28 29 29 14 30 31 30 31 31 12 32 33 32 33 33 20 34 34 21 35 35 23 37 38 37 38 38 22 39 39 22 40 40 20 21 21 19 41 42 41 42 42 94.5267 97.0297 116.7934 106.6775 107.1571 108.0704 118.6663 107.6185 104.2469 106.9215 117.9039 113.8282 114.0041 105.0634 109.1732 110.3116 107.1265 110.3996 114.3146 113.5842 107.923 106.7557 110.3174 110.3307 107.6956 111.3146 109.7212 109.7014 109.3426 109.3879 107.2837 121.2052 119.2646 119.5157 104.6613 109.0659 107.671 112.7654 112.3841 109.9951 103.183 106.9879 110.2303 114.0568 111.7251 110.2956 111.2594 111.8302 107.9242 109.3345 109.8559 106.5064 120.6547 118.8451 120.4975 120.6874 119.3495 119.9491 108.7368 114.1528 108.0692 109.0388 109.8791 106.9075 118.1499 121.8108 120.0393 118.102 121.874 120.0233 118.6067 118.5029 122.8901 111.8684 107.6404 106.7675 111.9132 110.3672 108.0608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 2 2 2 1 7 8 14 14 14 10 10 10 15 15 15 10 10 10 19 19 19 36 36 36 16 16 16 36 36 36 4 4 4 5 5 5 13 13 13 4 4 5 5 11 11 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 10 10 18 18 10 10 17 17 4 4 4 28 28 28 29 29 29 13 13 34 34 13 13 35 35 9 9 9 37 37 37 38 38 38 17 17 39 39 18 18 40 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 2 2 2 23 23 23 6 6 6 10 10 10 14 14 14 10 10 10 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 6 7 8 19 41 42 43 43 43 5 11 13 15 28 29 4 11 13 14 30 31 12 32 33 12 32 33 23 37 38 23 37 38 12 24 25 12 24 25 12 24 25 17 18 17 18 17 18 16 26 27 16 26 27 16 26 27 9 32 33 9 32 33 9 32 33 20 34 20 34 21 35 21 35 5 30 31 5 30 31 5 30 31 22 39 22 39 22 40 22 40 1 41 42 1 41 42 1 41 42 3 21 3 21 3 20 3 106.6274 -140.0912 -4.6695 -103.0707 133.5889 17.7666 158.1134 37.222 -91.7418 20.3952 135.006 -98.5859 3.2377 124.1428 -116.5292 -36.9373 -152.9663 81.9847 38.3552 158.9749 -81.0833 -176.7653 60.6493 -56.175 45.7506 -76.8348 166.3409 163.4588 -74.5616 44.2262 -59.1286 62.851 -178.3613 60.8325 -176.5255 -60.9941 174.1025 -63.2555 52.2758 -63.25 59.392 174.9233 -20.9304 160.4659 -136.6084 44.7879 102.5413 -76.0624 -178.9022 59.9295 -57.6901 59.7856 -61.3828 -179.0024 -59.0859 179.7457 62.1261 -178.6306 -54.6183 61.9232 -57.2412 66.7711 -176.6874 59.9743 -176.0134 -59.4719 -178.6407 1.9581 -0.0405 -179.4416 178.6828 -2.679 0.0552 178.6934 -25.4669 -141.1369 92.9343 -143.8891 100.4408 -25.4879 91.0899 -24.5802 -150.5089 0.0878 -179.8256 179.479 -0.4344 -0.1163 179.5857 -178.7464 0.9557 -175.1314 -54.2394 66.1446 59.8302 -179.2778 -58.8937 -57.0372 63.8548 -175.7611 -179.9546 -0.1561 -0.0396 179.7589 179.9689 0.1702 0.2611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 345.2819031999998 AuxInfo=1/0/N:12,17,18,20,21,11,16,19,14,15,23,13,22,10,3,9,6,7,8,4,5,1,2/E:(2,3)(4,5)(9,10)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,18.1,19.1/rA:43SSFOOOO1O1NCCCC3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s2;s2;s2;;s4s5;s10;s11;s10;s4;s5s14;s9s12;s13;s13;s9;s17;s18;s3s20s21;s1s19;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s18;s9;s19;s19;s20;s21;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056528 0.000000 11.503647 11.359875 0.000000 9.189859 10.113691 6.268830 0.000000 10.101444 10.772794 6.252087 2.296853 0.000000 2.818917 1.679153 10.737083 9.450801 9.785823 0.000000 2.872410 1.424271 12.708932 11.450430 12.043534 2.475642 0.000000 2.870123 1.421902 10.514812 9.904525 10.664335 2.492375 2.512481 0.000000 4.066185 4.872662 7.906965 5.254365 6.190264 4.426659 6.216098 4.784130 0.000000 9.020252 9.699473 5.605819 1.444620 1.448959 8.852116 11.022721 9.492424 5.005004 0.000000 7.720220 8.407174 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6.280923 4.879223 7.824916 8.606429 9.445854 3.994368 7.705979 8.694584 2.206541 8.471540 9.386742 9.257284 1.105478 6.751585 6.386646 5.121437 4.635916 9.080689 8.646882 10.215093 10.001322 4.715437 4.081521 7.255362 9.030510 2.983701 3.113475 2.573669 8.656644 10.183052 0.000000 2.433579 2.818009 9.560356 7.787972 8.937679 3.963184 4.168243 2.240341 2.756615 7.656314 6.564774 5.115583 7.819816 9.252957 9.907296 4.206966 7.666335 8.473399 2.191228 8.183517 8.950126 8.791877 1.111073 6.809138 6.913848 5.022091 5.167662 9.714611 9.479409 10.756032 10.322300 4.612867 4.671349 7.411971 8.843395 2.577040 2.512390 3.104882 8.346520 9.632692 1.793921 0.000000 4.178246 2.359311 12.331748 11.715941 12.179780 1.003778 2.806556 3.236160 6.494860 11.146928 9.832003 8.732443 11.213488 13.155541 13.437256 7.468656 11.359919 11.373871 5.341366 11.661334 11.675078 11.801481 5.045862 9.592408 10.153513 8.581746 9.209861 13.787173 13.403000 14.184995 13.830512 7.170684 7.853135 11.431686 11.469953 6.437952 4.536772 5.848198 11.959048 11.986155 6.059134 4.761282 0.000000 0.3339453 0.0606298 0.0541826 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= 268 268 269 269 269 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 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 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 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= 17391 NPrTT= 86446 LenC2= 12854 LenP2D= 38856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.84D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 266 266 267 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1869.82772031525 -1869.51288615391 0.314834161337 -1870.24592233476 -0.733036180849 -1870.51521731263 -0.269294977871 -1870.51525501416 -0.000037701529 -1870.54196526548 -0.026710251315 -1870.54442287068 -0.002457605201 -1870.54470831657 -0.000285445887 -1870.54475316595 -0.000044849389 -1870.54475752191 -0.000004355955 -1870.54484354362 -0.000086021708 -1870.54484361768 -0.000000074058 -1870.54484385399 -0.000000236316 -1870.54484400617 -0.000000152178 -1870.54484404129 -0.000000035116 -1870.54484404252 -0.000000001236 -1870.54484404260 -0.000000000077 -1870.54484404265 -0.000000000045 -1870.54484404263 0.000000000020 -1870.54484404 19 1.865963738742e+03 -8.836906388670e+03 2.885745441263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64598348e+00 1.13853055e+00 -5.50159520e-01 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 16 16 9 8 8 8 8 8 7 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 1 0.007938945 0.081764833 0.041829569 -0.074316026 0.084855650 -0.034399607 -0.012855983 -0.058353919 0.008563290 0.021744992 0.003313532 0.012163634 0.007676280 0.001422973 -0.022510403 -0.049404390 0.006591687 -0.040386381 0.209894995 0.011175721 -0.058300881 -0.077140738 -0.174941353 0.106601229 0.005706945 0.010081712 -0.014678044 0.003130871 -0.000294429 -0.006741085 0.001796472 -0.000072793 -0.003148909 0.002582286 0.003005392 0.002637101 0.002517326 0.006585057 -0.000204041 -0.003825403 0.004874818 0.013175047 -0.011674540 0.002331127 -0.008877559 0.000302534 0.000798550 0.014095834 0.003532806 0.004714018 0.007887009 -0.000001356 0.003213257 -0.009098139 -0.013994351 -0.001170142 0.000623855 0.000335544 -0.000196752 0.003131367 -0.000700221 -0.000137371 -0.003528235 0.008019655 0.035975838 -0.004843366 -0.019387331 -0.004500109 0.008329089 -0.000708546 -0.002357263 0.001525100 -0.002681880 -0.002782999 0.002568563 0.001615558 -0.000823184 -0.002037335 0.002075998 0.000254496 -0.004217895 -0.007489896 0.002371883 -0.000137725 -0.006455599 0.001392027 -0.000004812 -0.005136972 0.001882944 0.003595274 -0.006081248 0.002971489 0.004415300 0.000495332 -0.002485999 -0.002985134 -0.000365264 -0.003446484 0.000847250 0.000028244 0.000750590 -0.000287727 -0.000149074 0.001044259 -0.000572750 -0.001626830 -0.004408490 0.001657840 0.000286119 0.001603529 0.003049967 -0.001462230 -0.004212478 0.004205743 -0.000652212 -0.004037818 0.002176196 -0.001450946 -0.004340793 -0.000933592 0.003114752 -0.001133364 -0.005594693 0.003301796 0.001518380 -0.003399716 0.011463584 -0.004798022 -0.016190228 0.209894995 0.031884872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1870.66467331379 -1870.66469357571 -0.000020261921 -1870.66466627769 0.000027298023 -1870.66468861964 -0.000022341955 -1870.66469131583 -0.000002696192 -1870.66469547149 -0.000004155652 -1870.66469557825 -0.000000106764 -1870.66469559299 -0.000000014737 -1870.66469559365 -0.000000000662 -1870.66469559445 -0.000000000800 -1870.66469559448 -0.000000000033 -1870.66469559 11 1.863463392757e+03 -8.662645801340e+03 2.800745924923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 S 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74118 1.22714 0.98018 1.00677 1.10412 0.89698 1.79270 1.78727 1.81091 0.21211 0.21492 0.20939 0.62038 0.51755 0.85422 0.44286 0.55256 0.93374 0.74119 1.22716 0.97954 1.00510 1.18998 0.57715 1.79525 1.79864 1.79339 0.20852 0.21004 0.21079 0.68444 0.70308 0.63570 0.25565 0.54647 0.46756 1.13099 0.86133 1.02582 0.91679 1.38440 1.10690 1.42483 0.50239 0.35272 0.49822 1.13242 0.85928 0.94446 0.93720 1.07563 1.22553 1.09798 0.31795 0.37658 0.32697 1.13246 0.85923 0.94936 0.93494 1.00145 1.27316 1.11908 0.20045 0.42320 0.36427 1.13269 0.85915 0.96932 0.96281 1.22457 1.18210 0.91922 0.48776 0.47094 0.35077 1.13291 0.85884 0.98802 1.01362 0.89240 1.18782 1.16286 0.31648 0.47566 0.46853 1.13290 0.85887 0.98519 1.01378 1.01439 1.04629 1.18553 0.37581 0.40820 0.48234 1.15928 0.83112 0.82914 0.73750 0.91579 1.02263 1.11864 0.08419 0.20376 0.37782 1.17464 0.81361 0.75418 0.56166 0.86341 0.85735 0.70787 0.02049 0.06271 0.05941 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0.00000 -2.34512270e+00 1.25770713e+00 -4.12058465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9607 3.1968 -1.0473 6.8444 -179.7569 -157.2303 -146.8795 -8.9159 -14.8738 7.0668 -18.4680 4.0586 14.4093 -8.9159 -14.8738 7.0668 -761.1821 43.5948 3.1032 -101.4738 71.1600 -101.4951 -120.5274 -36.8489 -9.6439 22.8319 -22616.2376 -3194.2174 -788.2206 -425.1777 -1208.2417 -246.8879 41.0195 -87.6539 13.9946 -3861.6809 -3363.7243 -601.6501 438.2222 -110.4794 11.1857 0 -1870.6646956 8.637E-9 1.045E-5 -13.7304901,3.0174952,10.7129949,-6.6287399,-11.0582748,5.2540002 C01 [X(C14H20F1N1O5S2)] -2.3451227 1.2577071 -0.4120585 @ -0.000002719 -0.000039411 -0.000006047 -0.000022982 0.000058095 0.000030817 0.000001511 -0.000003788 0.000000039 -0.000002790 -0.000012116 -0.000006880 -0.000004588 0.000001579 -0.000012381 0.000001239 0.000005695 -0.000027374 0.000028232 -0.000006684 0.000004482 -0.000012692 -0.000007028 0.000003855 0.000015263 0.000000831 -0.000030117 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0.000010754 0.000002864 0.000004925 0.000001984 0.000004151 -0.000000804 -0.000000403 -0.000001288 0.000000335 -0.000000731 -0.000000910 0.000002353 -0.000002389 0.000000274 -0.000005719 -0.000002112 -0.000000360 -0.000001489 -0.000000914 0.000002225 0.000004341 0.000000721 0.000007446 345.2819031999998 AuxInfo=1/0/N:12,17,18,20,21,11,16,19,14,15,23,13,22,10,3,9,4,5,1;6,7,8,2/E:(2,3)(4,5)(9,10)(17,18);(2,3)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,19.1;2.1,3.1,4.3/rA:43S1S3FOOOO1O1NCCCC3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s2;;s4s5;s10;s11;s10;s4;s5s14;s9s12;s13;s13;s9;s17;s18;s3s20s21;s1s19;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s18;s9;s19;s19;s20;s21;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000210338 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H20FNO5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.2819031999998 0 1 AuxInfo=1/0/N:12,17,18,20,21,11,16,19,14,15,23,13,22,10,3,9,4,5,1;6,7,8,2/E:(2,3)(4,5)(9,10)(17,18);(2,3)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,19.1;2.1,3.1,4.3/rA:43S1S3FOOOO1O1NCCCC3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s2;;s4s5;s10;s11;s10;s4;s5s14;s9s12;s13;s13;s9;s17;s18;s3s20s21;s1s19;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s18;s9;s19;s19;s20;s21;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25543.inp" -scrdir="/scratch/" chk=000210338-Freq.chk nprocshared=4 mem=7GB #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 000210338 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 32 32 19 16 16 16 16 16 14 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 1 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 1 0 0 0 0 0 2 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 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| 0.000065 0.000015 0.054356 0.017221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.259586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2127.7717417298 286 656 286 96 96 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 0 345.2819031999998 AuxInfo=1/0/N:12,17,18,20,21,11,16,19,14,15,23,13,22,10,3,9,4,5,1;6,7,8,2/E:(2,3)(4,5)(9,10)(17,18);(2,3)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,19.1;2.1,3.1,4.3/rA:43S1S3FOOOO1O1NCCCC3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s2;;s4s5;s10;s11;s10;s4;s5s14;s9s12;s13;s13;s9;s17;s18;s3s20s21;s1s19;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s18;s9;s19;s19;s20;s21;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486362 0.000000 11.777944 11.575033 0.000000 9.251945 10.447292 6.432647 0.000000 10.248867 11.325765 6.409942 2.350314 0.000000 3.284199 1.862864 11.868479 10.853946 11.360273 0.000000 3.525103 1.617919 12.908225 11.932541 12.904034 2.804660 0.000000 3.338378 1.625665 10.119906 9.582596 10.506003 2.826973 2.789963 0.000000 4.131340 5.183273 8.088636 5.322309 6.254281 5.595622 6.716214 4.567572 0.000000 9.142821 10.139295 5.742750 1.485112 1.476130 10.328926 11.690327 9.242653 5.062459 0.000000 7.847674 8.917175 6.505004 2.461947 2.423151 8.988347 10.496161 8.160389 3.852393 1.535499 0.000000 6.587128 7.600290 6.543140 3.000753 3.827438 7.879770 9.145221 6.788899 2.488056 2.575237 1.542389 0.000000 9.600642 10.249725 4.207744 2.479137 2.473152 10.479920 11.773854 9.155996 5.475427 1.535413 2.580065 3.151288 0.000000 10.636129 11.912035 7.016733 1.488505 2.373317 12.285583 13.397669 11.069219 6.763724 2.399875 3.602715 4.429324 3.284840 0.000000 11.294597 12.431845 6.631975 2.404446 1.479450 12.605620 13.977007 11.562004 7.296621 2.332944 3.634991 4.833326 3.032223 1.548780 0.000000 5.320085 6.453097 7.692726 4.398740 4.963423 6.574442 8.028223 5.873202 1.473462 3.931790 2.545500 1.540532 4.566090 5.762222 6.116434 0.000000 9.656432 10.193760 3.703243 2.829797 3.682472 10.651139 11.635256 8.981175 5.639531 2.571520 3.546111 3.580664 1.415388 3.687352 3.861475 5.056089 0.000000 10.241829 10.677919 3.701418 3.774882 2.922453 10.711460 12.221801 9.555782 6.179640 2.549145 3.292421 4.025240 1.418298 4.363406 3.645323 5.209742 2.448034 0.000000 2.830216 4.093170 9.363397 6.680344 7.479567 4.382438 5.627545 3.882321 1.466680 6.394700 5.061974 3.853177 6.868658 8.082606 8.590734 2.518926 7.090557 7.471481 0.000000 10.340416 10.567837 2.420410 4.231247 4.839194 11.043560 11.950663 9.216872 6.463295 3.871453 4.759192 4.684208 2.457672 4.957167 4.969022 6.043410 1.413204 2.834729 7.870586 0.000000 10.893257 11.039497 2.420538 4.918210 4.282973 11.102165 12.527272 9.782491 6.943027 3.855446 4.570609 5.034360 2.458926 5.481819 4.800324 6.172883 2.835911 1.411273 8.217797 2.469174 0.000000 10.915673 10.968870 1.410086 5.062300 5.042456 11.246769 12.379942 9.602935 7.041946 4.332707 5.139763 5.276498 2.797659 5.692981 5.327839 6.509867 2.417339 2.416505 8.375018 1.404728 1.406394 0.000000 1.868204 3.225738 10.036741 7.540763 8.659919 4.128819 4.581608 3.118414 2.445077 7.460198 6.267493 4.893919 7.840354 8.963694 9.646831 3.807696 7.818791 8.552067 1.541137 8.506618 9.190363 9.144004 0.000000 8.053363 8.933966 6.354903 3.408314 2.665125 8.799801 10.541549 8.175618 4.154394 2.151837 1.107321 2.188875 2.803398 4.399498 4.074620 2.796859 3.960876 3.010719 5.229183 4.973255 4.247822 5.053393 6.561530 0.000000 7.900106 9.232442 7.554985 2.670792 2.553903 9.262755 10.800249 8.644485 4.164267 2.135172 1.105606 2.187759 3.494558 3.576854 3.695321 2.790753 4.458455 4.215499 5.210883 5.748630 5.559425 6.172091 6.446121 1.786835 0.000000 6.809639 7.473529 5.618167 3.393079 4.188839 7.803106 9.000437 6.459886 2.718372 2.829093 2.182504 1.109023 2.816445 4.832762 5.142361 2.175989 3.013192 3.579152 4.129241 3.884802 4.341848 4.437590 5.043915 2.534727 3.102059 0.000000 6.634779 7.833018 6.937817 2.644027 4.114110 8.327292 9.307184 7.047333 2.738773 2.809709 2.179159 1.104882 3.496309 4.091840 4.841310 2.173493 3.632383 4.631136 4.112772 4.828019 5.623614 5.669883 4.898979 3.099580 2.536502 1.782920 0.000000 11.228311 12.438371 6.888632 2.123308 3.291356 12.932778 13.880786 11.515984 7.377817 3.167727 4.476667 5.103268 3.659073 1.104120 2.222887 6.518446 3.685390 4.771683 8.746326 4.803241 5.685600 5.665456 9.502112 5.283987 4.576531 5.355249 4.651343 0.000000 10.650330 12.126597 8.100583 2.105313 2.914382 12.494483 13.597007 11.409839 6.977283 3.099605 3.976796 4.800042 4.240307 1.104072 2.218118 5.959204 4.690324 5.304353 8.197259 6.005087 6.498759 6.761187 9.070702 4.830060 3.638636 5.401622 4.364852 1.808790 0.000000 11.998986 13.239816 7.567841 3.312259 2.085637 13.338401 14.796727 12.445252 8.088333 3.263010 4.362243 5.672472 4.068194 2.235591 1.100052 6.833370 4.956659 4.511518 9.311177 6.029296 5.664515 6.299904 10.420807 4.720368 4.202861 6.087264 5.690500 2.879968 2.455844 0.000000 11.880347 12.843690 5.867023 2.955778 2.132378 13.041374 14.380277 11.860783 7.799324 2.760129 4.216080 5.313966 2.866051 2.212147 1.107051 6.689490 3.541409 3.284413 9.151311 4.409099 4.202743 4.658486 10.171113 4.540254 4.508354 5.403066 5.368936 2.428165 3.096324 1.811216 0.000000 5.626446 6.504681 7.607779 4.980520 5.057834 6.330874 8.117439 5.937001 2.155956 4.197434 2.744234 2.183017 4.705094 6.275025 6.366468 1.118597 5.380502 5.044894 2.841420 6.249949 5.960272 6.476593 4.292069 2.530241 3.071199 2.555011 3.095627 7.090466 6.533810 7.037619 6.887430 0.000000 5.333303 6.831223 8.619283 4.531090 5.070562 6.907895 8.368787 6.481821 2.098821 4.231480 2.807183 2.182178 5.164998 5.765432 6.187450 1.108451 5.744922 5.874274 2.743238 6.861623 6.970231 7.374332 4.025857 3.174075 2.596728 3.094905 2.506995 6.601176 5.755621 6.771906 6.912523 1.784517 0.000000 9.369750 10.071076 4.597755 2.441746 3.982219 10.680217 11.469652 8.906522 5.456895 2.761934 3.683174 3.498840 2.166772 3.376600 3.988159 4.997527 1.094190 3.433351 6.922552 2.182638 3.929941 3.417849 7.515505 4.356325 4.447486 3.098863 3.215152 3.244164 4.278949 5.074667 3.837102 5.536965 5.585938 0.000000 10.425273 10.935900 4.591396 4.128792 2.646898 10.800444 12.515283 9.920515 6.422281 2.733351 3.253385 4.281902 2.175573 4.587155 3.609857 5.283828 3.437092 1.095036 7.612544 3.929569 2.175732 3.414609 8.829135 2.710837 4.018888 4.037605 5.004621 5.173690 5.402921 4.276148 3.404613 4.962217 5.833292 4.331078 0.000000 4.477830 5.077604 7.400301 5.437842 6.440750 5.623311 6.583528 4.161354 1.027949 5.139878 4.115054 2.655337 5.263127 6.920545 7.434218 2.109879 5.242672 5.924949 2.105820 5.885152 6.505135 6.460342 2.696165 4.370768 4.653846 2.453190 2.930347 7.428233 7.275762 8.315569 7.801042 2.613302 2.982654 5.109227 6.304383 0.000000 3.007216 3.721273 9.397918 7.314412 7.845473 3.612662 5.319988 3.539114 2.175270 6.823781 5.443719 4.358943 7.181049 8.716602 9.061007 2.974815 7.487307 7.585810 1.114751 8.154243 8.245150 8.487732 2.176835 5.385848 5.672273 4.493789 4.839385 9.416750 8.895966 9.774078 9.571452 2.870991 3.332902 7.468167 7.656655 2.554389 0.000000 2.992541 4.732150 10.074271 6.741663 7.456395 4.853190 6.189382 4.807580 2.093646 6.511128 5.104732 4.097126 7.209418 8.053914 8.571956 2.662121 7.562255 7.846316 1.106862 8.478941 8.734649 8.996460 2.181818 5.308479 5.016725 4.627773 4.298128 8.795140 8.027285 9.188617 9.245570 3.009218 2.421888 7.353612 7.876934 2.988188 1.784797 0.000000 10.600053 10.738831 2.643522 4.880709 5.796046 11.369038 12.035787 9.326183 6.906142 4.765337 5.628358 5.352354 3.458656 5.587860 5.791363 6.682998 2.196228 3.928322 8.299240 1.093877 3.450337 2.169849 8.756008 5.933293 6.592793 4.517826 5.344690 5.262739 6.610072 6.854995 5.212818 6.984894 7.517199 2.545150 5.023170 6.240829 8.629523 8.971750 0.000000 11.534638 11.545452 2.642814 5.904413 4.968168 11.472362 13.028218 10.291631 7.683172 4.743046 5.348354 5.886216 3.460565 6.390249 5.534907 6.890196 3.929500 2.195150 8.873548 3.449966 1.093891 2.171191 9.898256 4.845045 6.302757 5.199669 6.571954 6.628510 7.384289 6.283768 4.902782 6.527898 7.693003 5.023595 2.535706 7.244204 8.783100 9.395509 4.336254 0.000000 2.442128 4.075709 10.197658 7.226065 8.590023 5.156711 5.243167 3.946978 2.682515 7.363272 6.280923 4.879223 7.824915 8.606428 9.445854 3.994368 7.705978 8.694584 2.206541 8.471539 9.386742 9.257285 1.105478 6.751585 6.386646 5.121436 4.635916 9.080689 8.646882 10.215093 10.001322 4.715437 4.081521 7.255362 9.030510 2.983701 3.113475 2.573669 8.656644 10.183052 0.000000 2.433579 2.818009 9.560355 7.787973 8.937680 3.963183 4.168243 2.240341 2.756615 7.656315 6.564775 5.115583 7.819816 9.252957 9.907297 4.206967 7.666335 8.473399 2.191228 8.183517 8.950126 8.791878 1.111073 6.809138 6.913849 5.022091 5.167662 9.714611 9.479410 10.756033 10.322300 4.612867 4.671349 7.411971 8.843394 2.577040 2.512390 3.104883 8.346520 9.632693 1.793921 0.000000 4.178247 2.359311 12.331748 11.715942 12.179780 1.003778 2.806556 3.236160 6.494860 11.146929 9.832003 8.732443 11.213489 13.155541 13.437257 7.468657 11.359919 11.373872 5.341367 11.661334 11.675078 11.801482 5.045862 9.592409 10.153513 8.581747 9.209862 13.787173 13.403001 14.184996 13.830513 7.170684 7.853135 11.431686 11.469953 6.437952 4.536772 5.848198 11.959049 11.986156 6.059134 4.761282 0.000000 C14H20FNO5S2 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 0 345.2819031999998 AuxInfo=1/0/N:12,17,18,20,21,11,16,19,14,15,23,13,22,10,3,9,4,5,1;6,7,8,2/E:(2,3)(4,5)(9,10)(17,18);(2,3)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,19.1;2.1,3.1,4.3/rA:43S1S3FOOOO1O1NCCCC3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s2;;s4s5;s10;s11;s10;s4;s5s14;s9s12;s13;s13;s9;s17;s18;s3s20s21;s1s19;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s18;s9;s19;s19;s20;s21;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3339453 0.0606298 0.0541826 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= 17391 NPrTT= 86446 LenC2= 12854 LenP2D= 38856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.84D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 265 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1869.89471461307 -1870.14873880007 -0.254024187003 -1869.96073311539 0.188005684680 -1868.06329906644 1.897434048951 -1868.06345677429 -0.000157707848 -1866.41796296774 1.645493806552 -1846.17815706705 20.239805900686 -1861.41605066030 -15.237893593246 -1860.87762788897 0.538422771326 -1869.89995287309 -9.022324984118 -1866.06066346599 3.839289407104 -1870.31180237193 -4.251138905948 -1869.81212098185 0.499681390083 -1870.32892187179 -0.516800889940 -1870.62978658177 -0.300864709985 -1869.82924008889 0.800546492883 -1870.34217721914 -0.512937130248 -1870.61890405087 -0.276726831730 -1870.59752435140 0.021379699472 -1870.54108668899 0.056437662411 -1870.66047571855 -0.119389029558 -1870.66278614413 -0.002310425583 -1870.66414961945 -0.001363475325 -1870.66447909077 -0.000329471321 -1870.66468159560 -0.000202504827 -1870.66461425487 0.000067340733 -1870.66469298457 -0.000078729702 -1870.66469968890 -0.000006704327 -1870.66469992395 -0.000000235050 -1870.66469996513 -0.000000041184 -1870.66469996441 0.000000000724 -1870.66469996526 -0.000000000855 -1870.66469996561 -0.000000000343 -1870.66469997 33 1.863463405231e+03 -8.662645729654e+03 2.800745882728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035039. 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= 41041 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= 1.82D-14 1.00D-09 XBig12= 2.74D+04 1.64D+02. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 9.67D+03 9.55D+00. 129 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 3.94D+01 8.79D-01. 129 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 2.97D-02 2.40D-02. 93 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 5.47D-06 1.96D-04. 8 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 5.01D-10 3.48D-06. 4 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 9.17D-14 3.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 621 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.263 45.068 246.038 -6.178 2.542 183.867 1803.064 325.594 656.011 -59.461 -12.455 401.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4459.300S 2017-11-11T03:08:33.000+01:00 -88.31070 -88.12114 -24.27911 -18.81039 -18.80135 -18.80000 -18.78727 -18.78086 -14.01298 -10.01914 -9.99951 -9.96445 -9.96371 -9.94527 -9.94419 -9.93936 -9.92917 -9.92853 -9.92785 -9.92777 -9.92591 -9.91108 -9.90675 -7.90134 -7.71976 -5.92145 -5.92050 -5.91732 -5.74449 -5.73914 -5.72787 -1.10719 -1.00578 -0.99830 -0.92445 -0.90951 -0.90939 -0.84947 -0.80246 -0.75272 -0.74093 -0.70520 -0.70055 -0.68753 -0.65921 -0.63383 -0.60537 -0.58985 -0.57824 -0.57045 -0.56068 -0.54695 -0.52245 -0.49235 -0.47887 -0.47031 -0.46230 -0.45756 -0.45234 -0.44777 -0.43909 -0.42739 -0.42587 -0.42240 -0.41513 -0.41019 -0.40620 -0.39747 -0.39694 -0.38142 -0.37745 -0.37132 -0.36791 -0.36183 -0.34716 -0.34614 -0.34393 -0.33164 -0.32504 -0.32150 -0.31657 -0.31398 -0.31194 -0.29939 -0.29146 -0.28958 -0.28447 -0.27336 -0.26759 -0.25803 -0.24961 -0.23721 -0.23103 -0.22694 -0.22443 -0.19591 -0.18311 -0.10386 -0.06019 -0.05451 -0.04443 -0.01842 0.01868 0.02113 0.04364 0.04522 0.04627 0.05734 0.06936 0.08293 0.08609 0.08968 0.09652 0.09850 0.10386 0.11500 0.12030 0.12592 0.12682 0.13101 0.13762 0.14434 0.14521 0.15121 0.15485 0.15913 0.16440 0.16818 0.17399 0.18133 0.18684 0.19368 0.20249 0.20625 0.21048 0.22095 0.22479 0.23174 0.23325 0.23794 0.24115 0.25863 0.26476 0.27091 0.27915 0.28430 0.29230 0.29474 0.29729 0.30176 0.31256 0.31995 0.32593 0.33284 0.33832 0.33857 0.34670 0.35065 0.35309 0.36115 0.37300 0.38677 0.39014 0.39406 0.40428 0.40603 0.41066 0.42049 0.43364 0.44649 0.44916 0.45322 0.45696 0.46751 0.47349 0.47832 0.48461 0.50300 0.51822 0.52438 0.52871 0.53959 0.54753 0.55068 0.57939 0.59169 0.59620 0.59729 0.60710 0.61644 0.62455 0.63964 0.64128 0.66522 0.66667 0.69711 0.70044 0.71238 0.72302 0.74613 0.74972 0.76797 0.77808 0.78738 0.79275 0.79864 0.82264 0.84254 0.86266 0.87552 0.87990 0.88544 0.89246 0.90009 0.90698 0.91464 0.92632 0.93938 0.95640 0.95831 0.96362 0.98241 1.00590 1.01518 1.02462 1.03385 1.03847 1.04158 1.06313 1.07560 1.08866 1.09202 1.10242 1.11863 1.12722 1.13591 1.14440 1.15447 1.17880 1.18830 1.20059 1.22971 1.24211 1.27090 1.29284 1.34356 1.35029 1.36712 1.41494 1.47101 1.51919 1.55121 1.78406 1.80098 1.92821 4.97826 5.02144 5.02843 5.10596 5.12563 5.17132 7.09257 7.33523 22.27723 22.45759 22.48784 22.50181 22.53698 22.55380 22.56675 22.59130 22.60169 22.63601 22.64914 22.66995 22.68166 22.76286 31.47933 41.33340 41.36456 41.42440 41.56026 41.57142 52.98575 191.28345 191.56265 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 S S F O O O O O N 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 H 0.095027 0.970324 -0.204388 -0.294008 -0.257573 -0.559344 -0.497145 -0.503287 -0.279861 0.124586 -0.419931 -0.392068 0.360601 -0.300410 -0.344030 -0.362594 -0.339251 -0.350167 -0.264617 -0.367010 -0.365675 0.318255 -0.762200 0.218203 0.228414 0.204383 0.246940 0.218898 0.224919 0.241505 0.224315 0.198693 0.222499 0.275394 0.265904 0.274349 0.229275 0.219813 0.257324 0.257329 0.297883 0.310049 0.378677 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 S S F O O O O O N C C C C C C C C C C C C C C 0.095027 0.970324 -0.204388 -0.294008 -0.257573 -0.180667 -0.497145 -0.503287 -0.005512 0.124586 0.026686 0.059255 0.360601 0.143407 0.121790 0.058598 -0.063856 -0.084263 0.184471 -0.109685 -0.108346 0.318255 -0.154268 0.00000 -2.35782369e+00 -1.23191553e+00 4.17663371e-01 3.95262940e+02 4.50682921e+01 2.46038485e+02 -6.17781175e+00 2.54209123e+00 1.83866812e+02 -1.9598 0.0017 0.0021 0.0025 3.8796 6.3755 13.3533 13.6322 21.4701 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 10.0519 13.4313 21.4411 28.7691 32.3100 44.7691 46.4112 57.2506 86.1835 91.4094 107.3808 109.4015 130.4592 133.6883 150.5320 156.7841 173.0625 181.4885 200.4652 210.9571 215.4491 248.0399 270.7528 284.1266 295.8265 305.3181 324.5040 366.8194 377.6302 394.5353 402.8568 415.2337 446.6030 494.1424 511.9778 524.2042 554.3079 592.7559 623.8216 644.7145 647.1558 697.4335 700.1238 736.7479 747.4172 754.8784 789.8979 818.6401 825.6453 826.5152 843.3358 851.5406 895.3412 904.9919 930.5058 934.3308 955.6933 967.8485 977.9591 980.1660 997.8998 1010.3448 1024.0914 1041.2739 1058.3148 1073.1085 1086.8322 1097.2610 1102.7737 1107.0351 1133.2589 1153.8527 1156.5054 1159.7875 1169.1817 1191.1997 1193.4273 1204.6948 1235.1686 1243.6684 1276.0101 1279.6479 1285.8173 1290.3690 1294.3430 1319.3029 1325.6289 1328.1946 1356.3065 1376.4287 1380.2647 1399.9120 1422.1820 1450.7108 1452.4474 1471.6624 1474.8287 1482.0330 1487.0905 1489.7181 1489.9000 1600.1526 1609.5627 2869.4474 2917.4396 2950.7100 2978.7547 2994.4124 2996.5411 3000.1099 3011.3221 3025.3318 3049.4882 3056.3516 3073.1161 3074.0255 3111.4810 3148.6314 3157.3881 3174.9545 3178.4978 3452.7630 3460.9082 8.4655 8.3074 7.9294 6.8361 6.1091 4.1119 3.2179 3.1763 4.0257 2.4695 3.1037 3.4865 3.0547 4.0042 3.1391 3.4072 3.2261 2.3363 3.4342 4.5905 6.6474 4.3778 3.5717 10.2328 6.5329 6.2361 5.3175 5.6135 5.4795 4.4639 12.6974 3.0501 4.1943 3.7878 3.5544 16.3480 5.1025 1.3776 6.6936 2.9513 3.5596 6.4088 4.2918 2.7822 1.2926 1.4028 3.8855 2.1027 1.2824 13.4719 1.6175 1.7168 2.2855 3.9314 9.1895 2.8950 1.3606 4.0486 1.5603 1.6179 3.9262 2.7860 2.8663 3.3955 1.2401 2.6689 2.9657 1.5810 1.5445 1.4749 1.5238 1.4306 1.8510 2.5043 1.4782 1.4733 2.2056 1.3550 2.3567 1.2259 1.2917 1.2163 1.2585 1.1355 1.2386 1.2866 1.2413 1.2914 1.5000 6.4285 1.4828 3.7773 1.0755 1.0927 1.2433 1.0782 1.0889 1.0873 1.1863 2.1294 1.1106 8.0426 6.4836 1.0702 1.0690 1.0644 1.0663 1.0644 1.0658 1.0795 1.0582 1.0903 1.0975 1.0972 1.1036 1.1074 1.1021 1.0892 1.0884 1.0962 1.0972 1.0660 1.0752 0.0005 0.0009 0.0021 0.0033 0.0038 0.0049 0.0041 0.0061 0.0176 0.0122 0.0211 0.0246 0.0306 0.0422 0.0419 0.0493 0.0569 0.0453 0.0813 0.1204 0.1818 0.1587 0.1543 0.4867 0.3368 0.3425 0.3299 0.4450 0.4604 0.4094 1.2141 0.3098 0.4929 0.5449 0.5489 2.6468 0.9237 0.2852 1.5347 0.7228 0.8783 1.8367 1.2395 0.8898 0.4254 0.4710 1.4283 0.8302 0.5150 5.4223 0.6778 0.7335 1.0795 1.8971 4.6879 1.4890 0.7322 2.2345 0.8792 0.9158 2.3035 1.6756 1.7711 2.1691 0.8183 1.8108 2.0640 1.1215 1.1066 1.0649 1.1530 1.1222 1.4587 1.9847 1.1905 1.2317 1.8508 1.1586 2.1184 1.1171 1.2391 1.1735 1.2259 1.1139 1.2226 1.3194 1.2852 1.3423 1.6257 7.1758 1.6644 4.3614 1.2817 1.3549 1.5454 1.3758 1.3955 1.4071 1.5457 2.7843 1.4525 12.1331 9.8965 5.1918 5.3609 5.4601 5.5744 5.6232 5.6386 5.7244 5.6539 5.8794 6.0134 6.0389 6.1405 6.1654 6.2866 6.3621 6.3931 6.5102 6.5310 7.4877 7.5878 0.2702 0.0139 0.2549 0.9735 0.5968 0.1640 3.9125 3.8891 2.6317 0.0621 1.4289 24.7651 10.6492 0.8859 4.6370 3.9068 11.8950 62.1574 1.0688 6.7451 53.5527 17.5110 0.6357 19.9022 5.0758 13.7148 15.4455 8.7035 2.6597 19.4302 42.4163 0.1685 38.7941 86.2603 6.8862 190.6682 32.3931 171.2895 1.4218 8.1805 36.5990 5.1916 1.3528 5.8877 11.4916 2.8669 6.9445 45.4859 8.0631 83.5389 55.9807 6.3938 41.7972 46.4293 78.0787 51.3284 0.6645 14.9080 1.1794 2.5313 84.9918 24.5576 5.7901 5.4538 62.9943 3.0118 4.4170 28.1857 13.8293 13.0991 5.7957 60.6711 52.8278 3.9922 12.3413 102.2235 33.5132 24.2259 44.7138 17.6051 25.0839 13.4311 3.3179 17.1668 39.2963 18.5629 8.9981 27.6991 10.8030 2.6673 89.3794 2.9650 13.8356 6.5788 42.4222 4.3290 6.6818 1.9649 9.0411 70.0888 15.6888 8.1219 34.7402 87.1117 34.5412 4.2459 6.0460 11.6494 41.9064 44.0823 82.8170 21.3495 1.9125 7.7183 30.3523 41.5661 34.0157 2.6289 1.3255 3.4014 3.0638 75.6150 43.1930 16 16 9 8 8 8 8 8 7 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 1 0.02 0.04 -0.21 -0.07 0.02 0.11 0.07 0.00 -0.13 -0.04 -0.04 0.08 0.04 0.05 0.11 -0.10 -0.22 0.10 -0.08 0.14 0.17 -0.10 0.03 0.22 0.01 -0.03 -0.11 0.02 0.01 0.05 0.04 0.01 0.01 0.01 -0.01 -0.03 0.03 0.00 0.00 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