Gaussian 09 GINC-KIMIK2075 CBGUSER 000180687 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 333.21426099999974 0 1 AuxInfo=1/0/N:17,22,23,9,10,11,13,21,20,16,15,18,14,12,19,8,7,6,4,5,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1,22.4,23.1/rA:49S1P4OOOO1NCCCCC3CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s8;s8;s8;s3;s4;s12;s12;s14;s13;s5;s5s6s14;s15;s16s20;s18;s18;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s18;s17;s17;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20673.inp" -scrdir="/scratch/" chk=000180687.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180687 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 32 31 16 16 16 16 14 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 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 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 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 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 R47 R48 R49 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 20 20 21 22 22 22 23 23 23 2 3 4 7 12 13 18 19 19 8 24 9 10 11 25 26 27 28 29 30 31 32 33 14 15 17 34 35 16 19 20 36 21 37 39 40 41 22 23 38 21 42 43 44 45 46 47 48 49 1.8975 1.715 1.6302 1.7084 1.3657 1.4621 1.4851 1.3665 1.2195 1.5047 1.053 1.5453 1.5394 1.5352 1.0963 1.0949 1.0951 1.0953 1.0949 1.0985 1.0992 1.0945 1.0964 1.4116 1.4069 1.5166 1.1077 1.11 1.408 1.4749 1.3909 1.0939 1.3913 1.0933 1.1002 1.0977 1.096 1.5184 1.5181 1.1129 1.4049 1.092 1.0884 1.0962 1.0992 1.0971 1.0957 1.0989 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 A87 1 1 1 3 3 4 2 2 18 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 8 8 8 31 31 32 3 3 14 4 4 4 17 17 34 12 12 16 12 12 20 14 14 21 13 13 13 39 39 40 5 5 5 22 22 23 5 5 6 15 15 21 16 16 20 18 18 18 44 44 45 18 18 18 47 47 48 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 4 7 4 7 7 12 13 19 8 24 24 9 10 11 10 11 11 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 17 34 35 34 35 35 16 19 19 20 36 36 21 37 37 39 40 41 40 41 41 22 23 38 23 38 38 6 14 14 21 42 42 20 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.5594 111.441 121.0299 94.2438 102.405 109.6378 119.3793 119.0577 118.4269 125.1312 116.6915 113.2815 105.7404 111.4124 109.8736 109.2611 109.5509 110.8629 111.4301 110.924 112.1373 107.1643 107.7534 107.1887 110.874 112.2596 112.5295 107.2328 105.9535 107.6401 112.7949 111.0852 111.7067 106.4543 106.9449 107.5357 117.7382 120.8796 121.1451 108.8999 111.9584 100.5808 113.2305 112.1157 109.3826 118.5369 121.5327 119.9223 118.9841 120.1058 120.9016 120.5361 118.8552 120.6085 110.7127 112.6447 111.2623 106.7804 107.6791 107.5137 107.7087 102.2831 107.1442 114.3577 111.9349 112.5729 120.9144 110.1212 128.9476 120.6927 119.6418 119.6642 120.0817 120.137 119.7781 111.481 111.02 111.7438 107.5228 107.5148 107.3397 111.3718 111.1622 111.6769 108.0615 107.8632 106.4855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 19 19 19 18 18 2 2 2 24 24 24 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 3 3 15 15 3 3 14 14 4 4 4 34 34 34 35 35 35 12 12 19 19 12 12 16 16 12 12 36 36 14 14 37 37 5 5 5 23 23 23 38 38 38 5 5 5 22 22 22 38 38 38 15 15 42 42 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 3 3 3 4 4 4 7 7 7 7 7 7 12 12 13 13 13 18 18 18 19 19 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 12 12 12 13 13 13 8 24 8 24 8 24 14 15 17 34 35 22 23 38 6 14 9 10 11 9 10 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 16 19 16 19 20 36 20 36 39 40 41 39 40 41 39 40 41 21 37 21 37 5 6 5 6 21 42 21 42 20 43 20 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 16 43 16 43 69.7909 -174.3017 -63.1171 -179.3064 62.2099 -42.5751 -11.69 -165.1581 117.2836 -36.1845 -143.5714 62.9606 112.6407 -72.891 95.3692 -30.6147 -146.6763 -81.4428 157.7193 39.1459 0.3804 179.019 -176.9493 -58.3513 64.9137 -22.7011 95.8969 -140.8381 -59.0778 -178.3843 61.807 -179.0963 61.5972 -58.2115 59.2744 -60.0322 -179.8408 -169.4235 -49.5107 72.1091 -52.9555 66.9574 -171.4228 67.8774 -172.2097 -50.5899 -74.7407 165.8311 45.7612 169.5075 50.0793 -69.9906 48.8461 -70.582 169.3481 173.1813 -5.7861 -1.2714 179.7611 -174.1582 4.7941 0.1206 179.0728 39.8776 -79.6064 159.5817 165.1224 45.6384 -75.1735 -70.5262 169.9898 49.1779 1.8714 -177.9981 -179.1441 0.9864 142.5233 -38.9785 -36.43 142.0681 0.4594 -179.9648 -178.4842 1.0916 -1.3291 179.3254 178.5381 -0.8073 -172.3554 67.7871 -52.0146 -59.4193 -179.2768 60.9215 70.1169 -49.7406 -169.5423 -178.9188 -58.3551 60.4167 64.9587 -174.4775 -55.7058 -64.2594 56.3043 175.0761 0.1392 179.487 -179.4365 -0.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 294 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 49 49 49 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= 19701 NPrTT= 96700 LenC2= 17380 LenP2D= 52136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.97D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00242 0.00254 0.00291 0.00319 0.00356 0.00510 0.00518 0.00570 0.00649 0.00705 0.00954 0.01475 0.01739 0.02036 0.02054 0.02067 0.02106 0.02108 0.02115 0.02150 0.02210 0.02480 0.03509 0.04052 0.04704 0.05130 0.05442 0.05466 0.05496 0.05539 0.05568 0.05625 0.05634 0.05656 0.05661 0.05732 0.05778 0.05786 0.05826 0.05852 0.06042 0.06233 0.06640 0.08013 0.08627 0.09270 0.11594 0.12610 0.13740 0.14594 0.15193 0.15349 0.15516 0.15664 0.15818 0.15876 0.15963 0.15975 0.15986 0.15989 0.16000 0.16004 0.16006 0.16010 0.16023 0.16029 0.16039 0.16076 0.16107 0.16176 0.16197 0.16292 0.16624 0.16835 0.16945 0.18289 0.18361 0.19261 0.20142 0.21979 0.22679 0.22796 0.24251 0.24486 0.24966 0.25669 0.26364 0.26837 0.27076 0.28510 0.28989 0.29341 0.30233 0.30544 0.31113 0.31699 0.32362 0.32519 0.32970 0.33191 0.33390 0.33632 0.33802 0.33817 0.33857 0.33901 0.33959 0.34010 0.34098 0.34115 0.34160 0.34167 0.34182 0.34245 0.34258 0.34286 0.34319 0.34371 0.34467 0.34499 0.34596 0.34686 0.35002 0.35098 0.36091 0.36931 0.37742 0.39945 0.40160 0.41265 0.43308 0.44159 0.45416 0.45559 0.46918 0.47139 0.51410 0.54424 0.91912 2.43780 RFO step: Lambda=-4.94169454D-07. 1 2 3 0.00245042 0.00000215 0.00000000 0.00000085 0.00000004 0.00000004 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 R47 R48 R49 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 A81 A82 A83 A84 A85 A86 A87 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 3.89618 3.40908 3.27019 3.23396 2.64362 2.82467 2.85627 2.62981 2.38774 2.82754 1.96734 2.92919 2.93680 2.92522 2.08717 2.08783 2.08995 2.09010 2.08897 2.08699 2.08885 2.08746 2.08766 2.70097 2.67424 2.88484 2.09295 2.08823 2.68928 2.81582 2.66316 2.06654 2.65961 2.06584 2.08483 2.08521 2.09055 2.90138 2.89072 2.08899 2.67536 2.06991 2.06862 2.08888 2.08421 2.08691 2.08817 2.08456 2.08668 2.07074 1.90538 2.15159 1.71358 1.65121 1.91438 2.17377 2.07800 2.04889 2.20281 1.96700 2.05835 1.84354 1.93252 1.91828 1.92169 1.92021 1.92606 1.93137 1.91912 1.93626 1.89720 1.89100 1.88778 1.93003 1.92734 1.92861 1.89183 1.89597 1.88899 1.94469 1.91583 1.93330 1.88235 1.89131 1.89491 2.09068 2.08717 2.10114 1.85360 1.90461 1.88322 1.95946 1.95775 1.90262 2.06741 2.13007 2.08535 2.09541 2.07149 2.11628 2.11332 2.06419 2.10562 1.92932 1.93421 1.91887 1.89010 1.89308 1.89733 1.89675 1.83433 1.86463 1.99232 1.92226 1.94652 2.12154 1.94672 2.21463 2.09890 2.08596 2.09827 2.08946 2.09399 2.09973 1.91626 1.93700 1.93029 1.88688 1.88972 1.90252 1.91617 1.93540 1.93370 1.89323 1.89125 1.89300 0.46237 2.50727 -1.84433 3.08256 0.91409 -0.79477 0.74564 -2.03533 2.99561 0.21464 -1.53533 1.96688 2.04808 -1.19148 2.81736 0.70151 -1.36352 -1.46183 2.68187 0.61186 -0.04263 3.07454 2.82514 -1.37808 0.75437 -0.69380 1.38617 -2.76456 -1.06700 3.12007 1.03256 3.12906 1.03294 -1.05457 1.00248 -1.09364 3.10204 -3.11021 -1.01633 1.07309 -1.07802 1.01586 3.10528 1.04508 3.13896 -1.05480 -1.10576 3.09348 1.00111 -3.12870 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0.00081 0.00084 0.00069 -0.00025 -0.00025 -0.00022 -0.00014 -0.00015 -0.00011 -0.00010 -0.00011 -0.00008 -0.00053 -0.00044 -0.00048 -0.00050 -0.00042 -0.00045 -0.00047 -0.00039 -0.00042 -0.00076 -0.00076 -0.00080 -0.00090 -0.00090 -0.00094 -0.00094 -0.00094 -0.00098 0.00006 -0.00003 0.00008 -0.00002 0.00000 0.00007 -0.00002 0.00005 0.00020 0.00011 0.00017 0.00016 0.00008 0.00013 -0.00002 -0.00011 -0.00005 -0.00007 -0.00012 0.00003 -0.00002 0.00049 0.00045 0.00039 0.00035 -0.00005 0.00007 -0.00012 0.00000 0.00000 0.00006 0.00005 0.00010 -0.00015 -0.00014 -0.00012 -0.00011 -0.00010 -0.00007 -0.00010 -0.00009 -0.00007 0.00009 0.00005 0.00008 0.00016 0.00012 0.00015 0.00017 0.00012 0.00015 0.00006 0.00001 -0.00006 -0.00011 -0.00022 -0.00040 0.00021 0.00000 0.00014 -0.00001 0.00004 0.00001 -0.00003 -0.00008 -0.00005 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00009 -0.00008 0.00002 -0.00001 0.00000 -0.00002 0.00005 0.00001 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0.00207 0.00197 0.00208 -0.00062 -0.00048 -0.00066 -0.00021 -0.00023 0.00028 0.00032 0.00014 -0.00052 -0.00047 -0.00066 -0.00090 -0.00093 -0.00086 -0.00077 -0.00080 -0.00074 -0.00075 -0.00078 -0.00072 -0.00068 -0.00064 -0.00070 -0.00064 -0.00061 -0.00066 -0.00058 -0.00055 -0.00060 -0.00068 -0.00067 -0.00065 -0.00084 -0.00084 -0.00082 -0.00092 -0.00092 -0.00090 -0.00003 -0.00017 0.00021 0.00007 0.00009 0.00016 -0.00013 -0.00007 0.00062 0.00052 0.00066 0.00073 0.00064 0.00077 0.00047 0.00037 0.00051 -0.00014 -0.00013 0.00000 0.00001 0.00047 0.00044 0.00032 0.00030 -0.00002 0.00009 -0.00009 0.00002 -0.00002 0.00011 -0.00002 0.00010 -0.00019 -0.00022 -0.00012 -0.00026 -0.00029 -0.00020 -0.00016 -0.00019 -0.00009 0.00008 0.00003 0.00007 0.00042 0.00036 0.00041 0.00031 0.00025 0.00030 0.00010 -0.00003 -0.00002 -0.00014 3.89596 3.40868 3.27040 3.23396 2.64376 2.82466 2.85631 2.62982 2.38771 2.82746 1.96729 2.92915 2.93683 2.92521 2.08716 2.08781 2.08994 2.09009 2.08899 2.08699 2.08884 2.08747 2.08767 2.70088 2.67416 2.88486 2.09294 2.08823 2.68926 2.81587 2.66317 2.06654 2.65963 2.06584 2.08480 2.08521 2.09056 2.90145 2.89072 2.08896 2.67536 2.06991 2.06862 2.08889 2.08422 2.08690 2.08817 2.08456 2.08667 2.07032 1.90560 2.15159 1.71376 1.65135 1.91426 2.17357 2.07775 2.04888 2.20299 1.96672 2.05824 1.84362 1.93233 1.91835 1.92177 1.92026 1.92598 1.93139 1.91905 1.93622 1.89725 1.89104 1.88779 1.93004 1.92735 1.92848 1.89185 1.89605 1.88901 1.94476 1.91576 1.93333 1.88235 1.89128 1.89491 2.09068 2.08704 2.10124 1.85381 1.90460 1.88329 1.95944 1.95764 1.90250 2.06738 2.13004 2.08540 2.09537 2.07148 2.11633 2.11329 2.06421 2.10562 1.92938 1.93419 1.91878 1.89015 1.89313 1.89728 1.89641 1.83447 1.86473 1.99229 1.92233 1.94657 2.12158 1.94664 2.21467 2.09887 2.08598 2.09828 2.08950 2.09396 2.09973 1.91635 1.93700 1.93015 1.88685 1.88980 1.90253 1.91613 1.93539 1.93373 1.89321 1.89127 1.89303 0.46101 2.50612 -1.84554 3.08195 0.91378 -0.79528 0.74676 -2.03348 2.99629 0.21605 -1.53442 1.96853 2.04754 -1.19223 2.81942 0.70348 -1.36144 -1.46245 2.68138 0.61120 -0.04283 3.07431 2.82542 -1.37775 0.75451 -0.69432 1.38570 -2.76522 -1.06790 3.11914 1.03170 3.12829 1.03214 -1.05530 1.00173 -1.09441 3.10132 -3.11089 -1.01697 1.07239 -1.07866 1.01526 3.10462 1.04450 3.13842 -1.05540 -1.10644 3.09281 1.00045 -3.12954 1.06970 -1.02265 1.02959 -1.05435 3.13649 3.00883 -0.16205 -0.03377 3.07853 -3.03775 0.10356 0.00506 -3.13682 1.01311 -1.08270 3.10269 3.09347 0.99766 -1.10014 -1.04040 -3.13622 1.04917 0.03827 -3.11471 -3.07480 0.05540 2.75954 -0.40810 -0.41163 2.70391 0.02020 -3.13223 -3.12110 0.00966 -0.01381 3.12542 3.13945 -0.00452 -3.12128 1.07688 -1.03688 -1.08052 3.11763 1.00387 1.12486 -0.96017 -3.07394 -3.11203 -1.02026 1.08284 1.09495 -3.09646 -0.99337 -1.09773 0.99405 3.09714 -0.01593 3.12804 3.13657 -0.00265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000049 0.008733 0.002450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.436894e-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 R47 R48 R49 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 20 20 21 22 22 22 23 23 23 2 3 4 7 12 13 18 19 19 8 24 9 10 11 25 26 27 28 29 30 31 32 33 14 15 17 34 35 16 19 20 36 21 37 39 40 41 22 23 38 21 42 43 44 45 46 47 48 49 2.0618 1.804 1.7305 1.7113 1.3989 1.4947 1.5115 1.3916 1.2635 1.4963 1.0411 1.5501 1.5541 1.548 1.1045 1.1048 1.106 1.106 1.1054 1.1044 1.1054 1.1046 1.1047 1.4293 1.4151 1.5266 1.1075 1.105 1.4231 1.4901 1.4093 1.0936 1.4074 1.0932 1.1032 1.1034 1.1063 1.5353 1.5297 1.1054 1.4157 1.0954 1.0947 1.1054 1.1029 1.1043 1.105 1.1031 1.1042 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A81 A82 A83 A84 A85 A86 A87 1 1 1 3 3 4 2 2 18 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 8 8 8 31 31 32 3 3 14 4 4 4 17 17 34 12 12 16 12 12 20 14 14 21 13 13 13 39 39 40 5 5 5 22 22 23 5 5 6 15 15 21 16 16 20 18 18 18 44 44 45 18 18 18 47 47 48 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 4 7 4 7 7 12 13 19 8 24 24 9 10 11 10 11 11 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 17 34 35 34 35 35 16 19 19 20 36 36 21 37 37 39 40 41 40 41 41 22 23 38 23 38 38 6 14 14 21 42 42 20 43 43 44 45 46 45 46 46 47 48 49 48 49 49 118.6449 109.1701 123.277 98.1809 94.6074 109.6858 124.5476 119.0606 117.3929 126.2119 112.7008 117.9347 105.627 110.725 109.9096 110.1045 110.0202 110.3553 110.6596 109.9576 110.9397 108.7014 108.3463 108.162 110.5826 110.4282 110.501 108.394 108.6312 108.2312 111.4227 109.769 110.7697 107.8505 108.3642 108.5705 119.7869 119.5863 120.3862 106.2035 109.1262 107.9007 112.2689 112.171 109.0121 118.4538 122.0439 119.4815 120.0584 118.6874 121.2542 121.0845 118.2692 120.643 110.5417 110.8218 109.943 108.2949 108.4657 108.709 108.6756 105.0996 106.8353 114.1514 110.1377 111.5275 121.5554 111.5389 126.8888 120.258 119.5167 120.2223 119.7173 119.977 120.3056 109.7937 110.982 110.5977 108.11 108.2732 109.0066 109.7885 110.8905 110.7929 108.4738 108.3609 108.4608 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 19 19 19 18 18 2 2 2 24 24 24 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 3 3 15 15 3 3 14 14 4 4 4 34 34 34 35 35 35 12 12 19 19 12 12 16 16 12 12 36 36 14 14 37 37 5 5 5 23 23 23 38 38 38 5 5 5 22 22 22 38 38 38 15 15 42 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 3 3 3 4 4 4 7 7 7 7 7 7 12 12 13 13 13 18 18 18 19 19 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 12 12 12 13 13 13 8 24 8 24 8 24 14 15 17 34 35 22 23 38 6 14 9 10 11 9 10 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 16 19 16 19 20 36 20 36 39 40 41 39 40 41 39 40 41 21 37 21 37 5 6 5 6 21 42 21 42 20 43 20 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 16 43 16 26.4919 143.6562 -105.6721 176.6177 52.3737 -45.5368 42.7221 -116.6159 171.6359 12.2979 -87.9679 112.6941 117.3463 -68.2665 161.4227 40.1935 -78.1239 -83.7566 153.6597 35.0571 -2.4424 176.158 161.8684 -78.958 43.2224 -39.7517 79.4219 -158.3977 -61.1344 178.7669 59.1614 179.2818 59.1831 -60.4223 57.438 -62.6607 177.7338 -178.2018 -58.2312 61.4837 -61.7659 58.2046 177.9196 59.8788 179.8493 -60.4357 -63.3556 177.2433 57.3592 -179.2613 61.3375 -58.5465 59.0441 -60.3571 179.7588 172.3949 -9.2752 -1.9468 176.3832 -174.0553 5.9245 0.2977 -179.7225 58.0116 -62.0644 177.7331 177.2011 57.1251 -63.0774 -59.6375 -179.7136 60.084 2.2004 -178.4525 -176.1735 3.1736 158.0834 -23.4078 -23.6032 154.9056 1.1586 -179.4685 -178.8207 0.5522 -0.7901 179.067 179.8783 -0.2647 -178.8252 61.7129 -59.4021 -61.8943 178.6439 57.5288 64.4587 -55.0032 -176.1182 -178.3111 -58.4581 62.0379 62.7118 -177.4352 -56.9392 -62.913 56.94 177.4361 -0.9185 179.225 179.713 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 333.21426099999974 AuxInfo=1/0/N:17,22,23,9,10,11,13,21,20,16,15,18,14,12,19,8,7,6,4,5,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1,22.4,23.1/rA:49S1P4OOOO1NCCCCC3CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s8;s8;s8;s3;s4;s12;s12;s14;s13;s5;s5s6s14;s15;s16s20;s18;s18;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s18;s17;s17;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.897503 0.000000 3.040901 1.715038 0.000000 2.918851 1.630231 2.452102 0.000000 6.853563 5.269627 3.987911 5.710162 0.000000 5.376505 3.576363 2.902704 3.926787 2.250994 0.000000 3.140255 1.708394 2.668107 2.729146 4.908504 2.923965 0.000000 3.585941 2.853301 3.856072 4.081704 5.753153 3.966276 1.504713 0.000000 5.100377 4.094603 4.852306 5.075410 5.702043 3.955358 2.431847 1.545350 0.000000 3.649043 3.347568 3.931568 4.882142 5.726992 4.435584 2.515034 1.539443 2.515455 0.000000 3.516774 3.374094 4.801506 4.384575 7.209471 5.297450 2.488327 1.535248 2.516541 2.531850 0.000000 3.612213 2.665432 1.365676 3.766688 3.569884 3.074402 3.158813 3.951532 4.857780 3.537570 5.108297 0.000000 4.297938 2.666607 2.933917 1.462114 5.110801 3.290687 3.112570 4.581809 5.181852 5.532327 5.112871 4.191848 0.000000 4.886879 3.665346 2.377434 4.627494 2.330104 2.433922 3.593412 4.291269 4.766847 3.895161 5.683776 1.411599 4.653544 0.000000 3.539395 3.348039 2.411760 4.612559 4.715798 4.449776 4.042056 4.505180 5.594609 3.687288 5.475385 1.406880 5.329403 2.454837 0.000000 5.846007 4.891736 3.654861 5.986085 2.761233 3.589015 4.730003 5.107764 5.462488 4.358266 6.529836 2.423665 6.061331 1.408021 2.812219 0.000000 5.008855 3.465257 4.163837 2.423716 5.909509 3.837386 3.319751 4.563687 4.867535 5.825928 4.871212 5.311673 1.516603 5.633956 6.462013 7.008108 0.000000 7.887741 6.145561 5.035428 6.303053 1.485140 2.712517 5.624927 6.520755 6.212397 6.753702 7.930676 4.881435 5.391486 3.728489 6.120057 4.207956 5.951146 0.000000 5.558886 3.948649 2.821742 4.524531 1.366511 1.219534 3.560128 4.462503 4.586026 4.520070 5.886885 2.519057 4.096686 1.474907 3.811715 2.495936 4.901049 2.450549 0.000000 4.771366 4.641580 3.664687 5.957921 4.921447 5.143774 5.051585 5.260008 6.164191 4.149229 6.323881 2.410486 6.573221 2.810981 1.390923 2.422546 7.663236 6.398814 4.285838 0.000000 5.797378 5.285463 4.151403 6.543699 4.118048 4.800528 5.344997 5.530614 6.106996 4.464066 6.807504 2.789857 6.887013 2.430798 2.429651 1.391275 7.903372 5.579177 3.776159 1.404878 0.000000 8.463025 6.727001 5.870818 7.039959 2.425475 3.173766 5.834664 6.449468 5.801316 6.712613 7.876340 5.611694 6.146346 4.362830 6.811709 4.655964 6.407389 1.518371 3.125072 6.973602 6.027064 0.000000 8.986744 7.319610 6.004644 7.412252 2.338741 4.102096 6.996569 7.924049 7.684429 8.026249 9.347672 5.764796 6.501255 4.611902 6.872043 4.830113 7.198404 1.518140 3.603965 7.001651 6.093901 2.551783 0.000000 4.058152 2.375597 2.765585 3.062358 4.097926 1.989044 1.052980 2.150679 2.443287 3.072346 3.339622 3.186943 2.951841 3.228068 4.320626 4.402865 3.125295 4.666174 2.813882 5.226039 5.263953 4.827215 6.085696 0.000000 5.484790 4.340248 5.225840 4.993719 6.046915 4.096937 2.676137 2.197250 1.096284 3.484231 2.770507 5.471021 4.918890 5.388220 6.345283 6.231594 4.303370 6.336241 4.959367 7.040612 6.992274 5.904016 7.847936 2.568944 0.000000 5.730835 4.987676 5.790414 6.055167 6.549742 4.965206 3.406065 2.189813 1.094852 2.778119 2.768367 5.666687 6.246655 5.562134 6.233848 6.068697 5.877015 7.075303 5.497941 6.656489 6.581437 6.519248 8.525396 3.522660 1.763227 0.000000 5.554773 4.340566 4.707085 5.323139 4.828454 3.324843 2.708745 2.205168 1.095100 2.769145 3.488081 4.535503 5.245056 4.144799 5.378470 4.733462 5.082093 5.313829 3.845652 5.809053 5.523989 4.807514 6.763701 2.343933 1.770092 1.762551 0.000000 4.534477 4.407836 5.016349 5.916705 6.475280 5.289676 3.460340 2.184290 2.706990 1.095285 2.851749 4.526696 6.545481 4.745841 4.546052 4.983660 6.709105 7.464397 5.358423 4.770065 4.984481 7.241836 8.739486 3.952696 3.737674 2.517514 3.015268 0.000000 4.103064 3.507494 3.591038 5.024601 4.815613 3.849006 2.722769 2.201281 2.840581 1.094891 3.495718 2.902285 5.507263 2.984599 3.147340 3.303940 5.963950 5.925839 3.706443 3.425614 3.500618 5.910953 7.125060 2.963974 3.837565 3.231546 2.654665 1.763231 0.000000 2.918900 3.160874 3.813826 4.763489 6.236852 5.012363 2.901227 2.207372 3.490934 1.098499 2.743149 3.451458 5.663536 4.156201 3.257496 4.620532 6.114887 7.372904 5.004664 3.816445 4.465678 7.507817 8.567867 3.657310 4.359962 3.753595 3.822773 1.751499 1.770433 0.000000 2.771783 3.211957 4.712342 4.288947 7.614347 5.794163 2.896292 2.207455 3.491612 2.733953 1.099202 5.040431 5.289044 5.853375 5.178312 6.685410 5.255888 8.463230 6.262806 6.083475 6.779734 8.560135 9.813599 3.897765 3.827981 3.737865 4.365124 3.128199 3.736238 2.485403 0.000000 4.441817 4.436583 5.786983 5.475990 7.915610 6.079394 3.435664 2.182633 2.690438 2.876132 1.094487 5.946809 6.153972 6.417755 6.221063 7.115153 5.805771 8.617724 6.640465 6.912256 7.331930 8.402607 10.054360 4.170943 2.991742 2.489697 3.723507 2.766441 3.896304 3.180880 1.757180 0.000000 3.854254 3.507300 5.056620 4.114974 7.476618 5.388836 2.653777 2.191855 2.860848 3.490324 1.096410 5.605589 4.721081 6.171064 6.139127 7.163259 4.214132 8.037595 6.160350 7.108982 7.574862 8.003502 9.482879 3.406622 2.678302 3.248228 3.856989 3.884226 4.345244 3.725847 1.764330 1.767240 0.000000 4.590364 2.772193 2.488280 2.139149 4.008970 2.289356 2.978148 4.460942 4.922519 5.252442 5.304651 3.560160 1.107685 3.763518 4.844906 5.156707 2.202788 4.310781 3.050663 5.969167 6.102784 5.121381 5.431314 2.522037 4.781876 6.013497 4.761179 6.268509 5.020766 5.493753 5.568023 6.306183 5.080515 0.000000 4.853387 3.443850 3.491808 1.991450 5.627488 4.095080 4.171141 5.644376 6.291241 6.525528 6.104339 4.796905 1.109991 5.311388 5.865305 6.703983 2.190823 5.835873 4.771988 7.133573 7.497945 6.763778 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1.104636 6.864211 5.064035 7.487457 7.640909 8.754938 5.445590 8.515395 7.115200 8.862581 9.371569 8.490829 9.954043 4.298486 3.119133 2.593749 3.809823 2.582224 3.798778 3.152427 1.786237 0.000000 4.481321 3.361711 4.764482 3.135161 7.654095 5.365434 2.734480 2.197607 2.778642 3.514519 1.104742 6.003937 3.362195 6.745097 6.829730 8.108383 3.691475 7.915945 6.407157 8.161654 8.733646 8.212405 9.245302 3.606758 2.550281 3.152898 3.790103 3.814814 4.366285 3.814097 1.792139 1.793867 0.000000 4.805537 2.871446 3.164800 2.132083 6.077916 4.159716 2.703498 3.562297 3.843234 5.003907 3.592462 4.545227 1.107544 5.259002 5.507090 6.656868 2.199675 6.479711 4.949513 6.848706 7.345011 7.278183 7.537486 2.995952 3.192501 4.768392 4.298664 5.754691 5.388363 5.258899 3.933502 4.552508 2.876014 0.000000 4.883216 3.145575 2.786042 2.114424 6.081141 4.650689 3.760026 4.955131 5.462999 6.201489 5.013244 4.020246 1.105042 4.928299 4.706772 6.179680 2.196544 6.782897 5.015928 6.011460 6.646733 7.803296 7.639689 3.908929 4.921163 6.452005 5.763768 7.092076 6.496551 6.222277 5.039948 6.058859 4.402543 1.801437 0.000000 3.149673 3.275712 2.645697 3.943060 5.799469 5.121802 4.720289 5.978649 7.135820 6.207051 6.417140 2.164317 4.848057 3.449349 1.093564 3.916998 5.987464 7.158739 4.715245 2.186586 3.448427 7.787736 8.093690 4.798244 7.299680 8.081620 7.147264 7.260332 6.229905 5.619497 5.881423 7.444073 6.581618 5.381117 4.473648 0.000000 6.689685 6.018148 4.604265 7.268903 2.379331 3.912461 6.081480 7.232537 7.605866 7.169105 8.509322 3.434986 7.501481 2.166549 3.916706 1.093194 9.002563 3.733631 2.695710 3.437874 2.178128 4.150422 4.238389 5.295694 7.927277 8.537127 6.893515 8.164357 6.418852 7.144047 8.538823 9.373873 8.789860 7.336790 6.965166 5.009967 0.000000 7.640704 6.009202 4.964238 6.879398 2.115275 2.395563 5.013950 5.804091 5.225848 6.319226 7.152822 5.011618 6.416174 4.019038 6.354630 4.774318 7.763532 1.105445 2.572200 6.840255 6.164692 2.178977 2.191578 3.990708 5.204981 6.072819 4.325670 7.073829 5.621105 6.944865 7.748665 7.825519 7.138625 5.671504 6.138345 7.160929 4.485544 0.000000 5.493900 4.366152 4.840066 2.643705 8.566365 6.921859 5.183857 5.923555 6.592483 7.194399 5.272915 6.077453 2.174754 7.213948 6.417060 8.428983 1.103242 9.238027 7.413438 7.766140 8.677241 10.155216 10.149824 5.740271 5.987349 7.343453 7.242168 7.880595 7.818116 7.070368 5.074090 6.146375 4.477497 3.110915 2.545188 5.801169 9.311655 8.530380 0.000000 5.457767 4.196855 5.076975 2.682078 8.562574 6.606072 4.496908 4.844978 5.344316 6.220890 3.981552 6.446144 2.178448 7.449561 7.037341 8.790533 1.103448 9.013716 7.371279 8.441992 9.231229 9.758437 10.064251 5.174675 4.681756 5.937783 6.152898 6.732938 6.949268 6.272201 4.018144 4.702927 3.022351 2.536804 3.110945 6.541684 9.596538 8.195097 1.788581 0.000000 6.478240 4.903186 5.164264 3.392931 8.235794 6.584286 5.172096 5.835287 6.075753 7.299373 5.337823 6.491034 2.169418 7.364579 7.156013 8.670991 1.106272 8.642789 7.220660 8.498153 9.178435 9.620468 9.469305 5.552132 5.239410 6.813161 6.677607 7.927700 7.836280 7.445226 5.509308 6.133984 4.352379 2.562419 2.540455 6.774632 9.408092 7.794703 1.792799 1.795704 0.000000 5.128011 5.526494 4.597438 6.426388 6.077488 6.266364 6.688011 7.907228 8.973315 7.816182 8.591085 3.436181 7.225700 3.939340 2.169544 3.435778 8.428462 7.575627 5.427514 1.095350 2.182945 8.079251 8.265138 6.518168 9.270628 9.904698 8.749714 8.857547 7.563559 7.208534 8.082735 9.558852 8.885496 7.654793 6.708965 2.516400 4.347612 7.932083 8.232900 9.032905 9.134513 0.000000 6.629037 6.590761 5.320054 7.751431 4.783845 5.816356 7.226707 8.426571 9.173288 8.232317 9.469235 3.926260 8.287281 3.453525 3.442186 2.172247 9.681885 6.216994 4.686975 2.183270 1.094666 6.596907 6.661713 6.715507 9.531847 10.103986 8.654840 9.258115 7.656002 7.871508 9.206614 10.386736 9.805015 8.432711 7.700459 4.356898 2.511561 6.874964 9.716813 10.314668 10.237554 2.519473 0.000000 8.979897 7.692878 6.888170 8.863166 3.440872 4.078761 6.514573 6.916903 6.213860 6.945096 8.414746 6.682537 8.622027 5.488242 7.908680 5.838608 9.988527 2.174536 4.172766 8.130224 7.203954 1.105389 2.844502 5.540948 6.521376 6.757041 5.121525 7.477851 5.997353 7.648524 9.047246 8.865841 8.648483 7.812444 8.477471 8.814484 5.219201 2.544274 10.787609 10.272480 10.104233 9.179760 7.679934 0.000000 7.291363 6.175373 5.517500 7.513309 2.746248 2.805919 5.068348 5.501016 5.093356 5.374746 7.038391 5.273800 7.509383 4.185342 6.467455 4.664820 8.937029 2.187787 2.975311 6.759590 5.975343 1.102917 3.523717 4.136903 5.578752 5.716752 4.034173 6.005873 4.388170 5.976388 7.553575 7.540517 7.399351 6.772753 7.441884 7.333053 4.265557 2.500341 9.674056 9.174357 9.223904 7.799263 6.561282 1.787803 0.000000 8.475414 7.453821 6.482147 8.787010 2.722092 4.004457 6.587451 7.190999 6.859881 7.022004 8.719470 5.926937 8.754086 4.589094 6.959741 4.561169 10.224429 2.184004 3.617077 6.917619 5.835747 1.104344 2.822895 5.615169 7.280757 7.511410 5.810392 7.693933 6.006787 7.499184 9.157542 9.280161 9.054908 8.115523 8.500426 7.958866 3.785745 3.097920 10.885888 10.590151 10.465178 7.904994 6.158769 1.790804 1.797040 0.000000 9.995321 8.449871 7.204787 9.294213 3.394494 4.818055 7.549889 8.316538 7.643989 8.710470 9.688002 6.980851 8.744029 5.754979 8.164726 5.986725 10.044290 2.169230 4.555460 8.316060 7.329073 2.849399 1.105009 6.518026 7.609714 8.384628 6.677675 9.407848 7.898401 9.333252 10.292085 10.319767 9.662690 8.054094 8.311786 9.092423 5.294633 2.549189 10.772380 10.564403 9.943729 9.349369 7.740100 2.675617 3.852702 3.204060 0.000000 9.197705 7.627306 6.147623 8.332775 2.643039 4.320131 7.041592 8.075359 7.648680 8.604683 9.347695 5.867722 7.755605 4.726450 6.960368 4.944403 9.060595 2.181795 3.780545 7.105085 6.199807 3.523961 1.103101 6.037709 7.517589 8.551891 6.812406 9.450940 7.897181 9.077972 9.824831 10.130463 9.238951 7.241392 7.149827 7.863133 4.392047 2.527075 9.666390 9.722011 8.960927 8.106246 6.652273 3.854845 4.353652 3.822517 1.791750 0.000000 9.537757 8.232262 6.825987 9.229020 2.672769 4.752362 7.606356 8.531996 8.163260 8.749491 9.943036 6.268515 8.888198 4.910733 7.257119 4.754740 10.294542 2.181413 4.055410 7.142307 5.995658 2.819984 1.104226 6.575387 8.262026 8.984830 7.202316 9.554637 7.879655 9.190004 10.378964 10.663126 10.022929 8.359225 8.355314 8.273904 3.892854 3.108148 10.888350 10.884167 10.330109 8.108701 6.239066 3.189182 3.826127 2.620185 1.791389 1.790968 0.000000 0.2587252 0.1531846 0.1249184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 286 286 286 286 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 19701 NPrTT= 96700 LenC2= 16858 LenP2D= 49647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 286 287 287 287 287 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1718.17886381911 -1718.28494380445 -0.106079985340 -1718.68910998021 -0.404166175755 -1718.67220778803 0.016902192177 -1718.80790638656 -0.135698598533 -1718.81964893655 -0.011742549988 -1718.82177415150 -0.002125214951 -1718.82205996795 -0.000285816445 -1718.82209029979 -0.000030331845 -1718.82250571234 -0.000415412549 -1718.82250932295 -0.000003610614 -1718.82250818859 0.000001134365 -1718.82251025651 -0.000002067925 -1718.82251037885 -0.000000122336 -1718.82251038861 -0.000000009763 -1718.82251038889 -0.000000000279 -1718.82251038899 -0.000000000096 -1718.82251038893 0.000000000056 -1718.82251039 18 1.713376148317e+03 -9.126970932155e+03 3.152860082289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 402653184 MDV= 402470291 LenX= 402470291 LenY= 402381046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61757481e+00 1.13353435e-01 -2.15844103e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 15 8 8 8 8 7 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 1 1 1 1 1 1 1 -0.059529171 -0.049897261 0.038031655 0.013688489 0.018953209 -0.045343160 0.021052284 0.006138647 0.011589889 -0.001296604 0.025135373 0.021147794 0.011811791 -0.012851324 0.001800974 -0.041993013 0.051714519 -0.002696868 0.006056291 0.001432738 -0.017865543 0.000110096 0.003526950 -0.000186919 -0.000351939 0.002832081 0.001085166 -0.002702055 -0.007441881 -0.000045191 -0.008443565 -0.000663584 0.003272992 0.010107787 -0.010915165 -0.005736582 0.010831431 0.014789743 0.012605767 -0.001846946 -0.005587508 0.001529274 -0.004465621 0.003648328 0.008556078 0.008407065 0.004218263 -0.009299587 -0.003643069 0.007991282 -0.005850847 0.003600955 0.000445178 0.003204880 0.027075987 -0.039720919 0.001709382 -0.001347213 -0.013449813 -0.000916811 0.001689276 -0.010781206 -0.002552893 -0.006672524 0.004871891 -0.007464853 0.008237129 0.002455277 0.003144921 -0.007728119 -0.007589047 0.012977058 -0.001285311 0.006176913 0.002038724 -0.004505475 -0.004066937 -0.002378075 0.007816346 -0.002250999 -0.000518201 -0.004645985 -0.001010936 -0.006651367 0.006319536 0.001158983 -0.001845174 -0.000222091 0.001283255 0.004888798 0.002624010 -0.001504621 0.002802129 -0.003152761 -0.002589955 -0.007467532 0.001855682 0.005833227 -0.000403539 -0.002838977 0.001345762 0.002164626 0.002402862 0.003317830 -0.006980245 0.000498656 0.002312799 -0.000083936 0.000275418 -0.000005802 -0.000344124 0.002672588 -0.001638635 -0.004320863 -0.000596583 0.000349007 0.003748350 -0.000205963 -0.002847913 -0.002815574 0.004764638 0.005385377 -0.000090454 -0.000703809 -0.002165398 0.000954174 0.001871207 -0.003390371 -0.002193605 0.003365251 0.004944774 -0.001065060 -0.002923900 0.001382594 0.000388709 0.003579221 -0.004910974 -0.000095311 0.002359270 0.005461593 -0.002009204 -0.000851358 0.001054225 0.003600904 -0.001121213 -0.002879569 -0.004020728 0.059529171 0.012283235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1718.86499552058 -1718.86505192181 -0.000056401237 -1718.86504610562 0.000005816197 -1718.86554166612 -0.000495560500 -1718.86554502638 -0.000003360267 -1718.86554361680 0.000001409589 -1718.86554628113 -0.000002664329 -1718.86554632945 -0.000000048328 -1718.86554633146 -0.000000002012 -1718.86554633183 -0.000000000364 -1718.86554633194 -0.000000000114 -1718.86554633192 0.000000000020 -1718.86554633 12 1.711786573051e+03 -8.879392559656e+03 3.030370957515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 402653184 MDV= 402470291 LenX= 402470291 LenY= 402381046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V -88.046682 -76.490598 -18.811206 -18.791740 -18.778978 -18.771108 -13.996864 -10.043390 -9.983408 -9.972312 -9.950390 -9.945617 -9.936428 -9.922522 -9.922429 -9.916598 -9.914642 -9.900186 -9.899954 -9.886962 -9.884664 -9.879296 -9.873756 -7.647498 -6.459351 -5.673970 -5.660990 -5.658964 -4.676708 -4.675268 -4.674510 -1.015137 -0.963453 -0.935576 -0.924792 -0.826787 -0.789177 -0.736718 -0.717528 -0.700994 -0.685532 -0.679156 -0.650870 -0.637283 -0.618579 -0.612103 -0.605075 -0.572156 -0.561720 -0.553149 -0.529917 -0.508257 -0.499421 -0.485101 -0.470618 -0.453963 -0.435439 -0.432104 -0.421287 -0.418846 -0.414648 -0.410400 -0.402327 -0.397252 -0.392558 -0.386497 -0.376060 -0.371858 -0.362657 -0.359598 -0.354444 -0.349149 -0.344241 -0.341442 -0.337017 -0.332225 -0.329491 -0.328504 -0.325693 -0.322953 -0.316795 -0.315160 -0.308341 -0.298301 -0.295195 -0.289552 -0.286480 -0.268215 -0.265155 -0.243541 -0.241696 -0.234373 -0.222741 -0.214423 -0.203406 -0.187921 -0.092523 -0.061004 -0.039749 -0.024098 -0.009394 0.024624 0.047568 0.060163 0.075353 0.080709 0.085938 0.093709 0.101726 0.106380 0.108630 0.111463 0.115195 0.119749 0.126027 0.129443 0.131248 0.133231 0.135180 0.144850 0.149725 0.153124 0.157368 0.163222 0.164271 0.166531 0.170121 0.173271 0.175570 0.176268 0.179871 0.182947 0.188755 0.192433 0.194189 0.200481 0.201962 0.202555 0.208095 0.210330 0.218556 0.225655 0.240445 0.245832 0.256310 0.258800 0.261561 0.264963 0.269375 0.275955 0.277176 0.278830 0.280737 0.283931 0.288407 0.298594 0.299973 0.305734 0.310872 0.320115 0.325984 0.333452 0.337941 0.339371 0.344647 0.355589 0.358030 0.361530 0.364892 0.369846 0.371826 0.382139 0.384526 0.388727 0.390891 0.395791 0.401196 0.409548 0.414290 0.417689 0.430090 0.441657 0.449392 0.455993 0.463529 0.472889 0.489730 0.492648 0.500264 0.506236 0.512303 0.524889 0.527764 0.550205 0.563638 0.593170 0.603368 0.607629 0.610227 0.619700 0.636589 0.643962 0.665874 0.683562 0.686555 0.689199 0.715188 0.734164 0.759294 0.772190 0.789395 0.801122 0.813418 0.840244 0.852550 0.856297 0.864547 0.877805 0.898544 0.907593 0.918753 0.932174 0.942887 0.946766 0.952019 0.965586 0.976125 0.984413 0.999933 1.004184 1.021707 1.027531 1.030337 1.045347 1.046748 1.061602 1.070051 1.078437 1.085322 1.088327 1.098192 1.109381 1.114823 1.120743 1.125249 1.128246 1.139377 1.154568 1.164572 1.168110 1.211163 1.217757 1.239678 1.248215 1.251595 1.256466 1.276983 1.280358 1.295315 1.312451 1.376751 1.454827 1.478589 1.654239 1.695509 1.761560 1.794576 4.656429 4.717865 4.782256 5.157516 5.185856 5.240268 6.296497 7.335125 22.256830 22.472153 22.490041 22.503699 22.511961 22.565579 22.573057 22.615550 22.620387 22.625198 22.643348 22.649515 22.650616 22.657866 22.675672 22.764633 31.528162 41.490900 41.511958 41.549461 41.574910 166.664335 191.528153 121.096232 106.133249 29.115445 29.116555 29.117365 29.116696 22.046183 15.956665 15.956760 15.960790 15.963240 15.959906 15.953086 15.955901 15.954446 15.955640 15.954107 15.956097 15.956321 15.956658 15.956118 15.955882 15.956304 18.392641 15.610208 17.447987 17.468139 17.470784 14.675498 14.676459 14.676117 2.471194 2.507467 2.799136 2.621454 1.850129 1.579089 1.537278 1.668168 1.640587 1.607024 1.756972 2.065531 1.368545 1.375213 1.341544 1.747001 1.785844 1.704981 1.584688 1.661483 1.619813 1.495545 1.467461 1.654727 1.679159 1.552420 1.393029 1.485020 1.322541 1.063081 1.362304 1.577476 1.416012 1.204194 1.337887 1.266281 1.282468 1.301097 1.475955 1.118847 1.411807 1.095995 1.431338 1.148066 1.384627 1.270764 1.521254 1.304069 1.357198 1.259074 1.080622 1.699239 1.757003 1.332391 1.356024 1.942552 2.088150 2.301947 1.673683 1.922016 2.322847 1.622191 1.751318 1.817892 1.825098 1.943654 2.596083 2.237740 2.309848 1.907097 2.443354 2.339338 2.324757 1.277781 1.104742 1.802108 1.654702 1.121702 1.340710 1.411696 1.321615 1.231264 1.194316 1.216898 1.132942 1.155751 1.162038 1.523029 1.262391 1.452646 1.238078 1.383893 1.192865 1.171152 1.240508 1.059946 1.018901 1.012048 1.538436 1.055234 1.380974 1.367776 1.100999 1.202873 1.363259 1.423368 1.301678 1.349328 1.546163 1.718037 1.540845 1.472935 1.425364 1.499465 1.478921 1.492835 1.502087 1.448904 1.560618 1.590710 1.513482 1.468492 1.354183 1.455531 1.374202 1.704250 1.438386 1.517505 1.231884 1.393177 1.443599 1.836374 1.760125 1.993075 1.974115 1.955578 1.908959 2.039272 1.862955 1.906486 1.501157 1.389250 2.031898 2.035991 1.818531 1.949011 2.407458 2.434883 2.118700 2.262263 2.479413 2.324889 2.199734 2.173320 2.115586 2.460280 2.532618 1.914518 2.403043 2.179692 2.477257 2.009157 2.346688 2.076006 2.345652 2.381651 2.988607 2.268184 2.514214 2.279618 2.301628 2.635463 2.504746 2.334684 2.590232 2.606944 2.545323 2.491451 2.512255 2.655641 2.722511 2.701544 2.698127 2.814365 2.837688 2.931136 2.833787 2.923641 3.048629 2.818972 2.886638 2.986557 2.966764 2.970993 2.975334 2.991292 2.892048 2.857974 3.005713 2.949809 2.833296 2.919101 2.783630 2.802888 2.778516 2.666476 2.849559 2.678048 2.667250 2.840028 2.665694 2.727185 2.671347 2.689165 2.711883 2.730332 2.788488 2.746854 2.772755 2.749078 2.751453 2.964308 2.676665 3.080737 2.881890 2.676216 2.798749 2.880884 2.820807 3.484790 3.197151 3.304251 5.057685 5.085496 5.299447 5.355436 11.874445 11.533788 11.458310 13.832835 13.841177 13.667433 25.444260 29.535785 57.409484 57.413631 57.406533 57.410756 57.411979 57.404379 57.400981 57.374795 57.396715 57.384022 57.387713 57.381648 57.394638 57.394922 57.397156 57.381827 80.071448 105.847802 105.849131 105.841191 105.841215 431.496527 495.012975 1.711786573051D+03 PT36930.700S 2017-09-20T15:47:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S P O O O O N 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 H H H H H H H -0.171969 0.794306 -0.483824 -0.436133 -0.265555 -0.280082 -0.745465 0.333910 -0.756472 -0.703246 -0.697915 0.266506 -0.277184 0.116347 -0.353160 -0.326279 -0.655555 0.048455 0.201429 -0.199577 -0.246895 -0.705448 -0.699201 0.399611 0.231293 0.226730 0.219368 0.211558 0.231522 0.244238 0.248851 0.206447 0.230487 0.262243 0.222509 0.287989 0.257481 0.229874 0.239418 0.230745 0.208895 0.237469 0.236619 0.225308 0.250673 0.225966 0.212023 0.239648 0.226045 0.00000 -18.77111 -13.99686 -10.04339 -9.98341 -9.97231 -9.95039 -9.94562 -9.93643 -9.92252 -9.92243 -9.91660 -9.91464 -9.90019 -9.89995 -9.88696 -9.88466 -9.87930 -9.87376 -7.64750 -6.45935 -5.67397 -5.66099 -5.65896 -4.67671 -4.67527 -4.67451 -1.01514 -0.96345 -0.93558 -0.92479 -0.82679 -0.78918 -0.73672 -0.71753 -0.70099 -0.68553 -0.67916 -0.65087 -0.63728 -0.61858 -0.61210 -0.60507 -0.57216 -0.56172 -0.55315 -0.52992 -0.50826 -0.49942 -0.48510 -0.47062 -0.45396 -0.43544 -0.43210 -0.42129 -0.41885 -0.41465 -0.41040 -0.40233 -0.39725 -0.39256 -0.38650 -0.37606 -0.37186 -0.36266 -0.35960 -0.35444 -0.34915 -0.34424 -0.34144 -0.33702 -0.33223 -0.32949 -0.32850 -0.32569 -0.32295 -0.31680 -0.31516 -0.30834 -0.29830 -0.29520 -0.28955 -0.28648 -0.26821 -0.26516 -0.24354 -0.24170 -0.23437 -0.22274 -0.21442 -0.20341 -0.18792 -0.09252 -0.06100 -0.03975 -0.02410 -0.00939 0.02462 0.04757 0.06016 0.07535 0.08071 0.08594 0.09371 0.10173 0.10638 0.10863 0.11146 0.11520 0.11975 0.12603 0.12944 0.13125 0.13323 0.13518 0.14485 0.14973 0.15312 0.15737 0.16322 0.16427 0.16653 0.17012 0.17327 0.17557 0.17627 0.17987 0.18295 0.18875 0.19243 0.19419 0.20048 0.20196 0.20255 0.20809 0.21033 0.21856 0.22566 0.24045 0.24583 0.25631 0.25880 0.26156 0.26496 0.26937 0.27595 0.27718 0.27883 0.28074 0.28393 0.28841 0.29859 0.29997 0.30573 0.31087 0.32012 0.32598 0.33345 0.33794 0.33937 0.34465 0.35559 0.35803 0.36153 0.36489 0.36985 0.37183 0.38214 0.38453 0.38873 0.39089 0.39579 0.40120 0.40955 0.41429 0.41769 0.43009 0.44166 0.44939 0.45599 0.46353 0.47289 0.48973 0.49265 0.50026 0.50624 0.51230 0.52489 0.52776 0.55021 0.56364 0.59317 0.60337 0.60763 0.61023 0.61970 0.63659 0.64396 0.66587 0.68356 0.68656 0.68920 0.71519 0.73416 0.75929 0.77219 0.78940 0.80112 0.81342 0.84024 0.85255 0.85630 0.86455 0.87780 0.89854 0.90759 0.91875 0.93217 0.94289 0.94677 0.95202 0.96559 0.97613 0.98441 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0.204695 0.235948 0.234272 0.216497 0.247623 0.221605 0.210033 0.236495 0.222345 0.00000 1.72188375e+00 8.64936757e-01 -1.19402917e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3766 2.1984 -3.0349 5.7618 -151.8097 -143.1483 -146.0987 -11.3002 1.4970 -2.4367 -4.7908 3.8706 0.9202 -11.3002 1.4970 -2.4367 260.2796 29.5134 -33.6864 91.5726 40.1685 -75.7294 93.4832 17.0491 28.5121 -20.7214 -6781.2917 -2751.5858 -3368.4103 495.5425 705.0483 444.7066 274.9124 627.3593 289.0278 -1541.2512 -1665.4106 -956.1131 88.4839 221.8916 178.1461 0 -1718.8655463 7.344E-9 3.208E-5 -3.5618659,2.8777289,0.684137,-8.4014221,1.1129573,-1.8115919 C01 [X(C16H26N1O4P1S1)] 1.7218837 0.8649368 -1.1940292 @ 0.000077428 0.000000195 -0.000014827 0.000142916 -0.000069247 -0.000053919 -0.000086743 0.000049269 0.000007051 -0.000031334 0.000079027 0.000017880 0.000042948 -0.000027499 0.000005404 -0.000120896 0.000059227 0.000018955 -0.000034209 -0.000043549 -0.000124437 0.000066221 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-0.000038588 -0.000005762 -0.000005222 -0.000030894 -0.000003165 0.000014879 0.000007646 0.000006668 0.000009531 0.000002892 -0.000002628 -0.000003637 -0.000014179 0.000004867 0.000014978 -0.000014856 0.000002176 0.000004225 -0.000026040 -0.000001728 0.000004344 -0.000018499 0.000004207 0.000008143 0.000010298 0.000013900 0.000014959 0.000019815 -0.000001045 0.000001453 0.000001299 0.000000844 -0.000004038 0.000005029 0.000010950 -0.000002347 0.000015447 -0.000007432 0.000007734 -0.000005520 -0.000006768 0.000007074 -0.000003120 -0.000002631 0.000000145 -0.000003672 333.21426099999974 AuxInfo=1/0/N:17,22,23,9,10,11,13,21,20,16,15,18,14,12,19,8,7,6,4,5,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1,22.4,23.1/rA:49S1P4OOOO1NCCCCC3CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s8;s8;s8;s3;s4;s12;s12;s14;s13;s5;s5s6s14;s15;s16s20;s18;s18;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s18;s17;s17;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000180687 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H26NO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.21426099999974 0 1 AuxInfo=1/0/N:17,22,23,9,10,11,13,21,20,16,15,18,14,12,19,8,7,6,4,5,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1,22.4,23.1/rA:49S1P4OOOO1NCCCCC3CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s8;s8;s8;s3;s4;s12;s12;s14;s13;s5;s5s6s14;s15;s16s20;s18;s18;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s18;s17;s17;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14750.inp" -scrdir="/scratch/" chk=000180687-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 000180687 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 32 31 16 16 16 16 14 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 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 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 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 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| 0.000700 0.000108 0.056865 0.024660 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.537517e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2418.3694151842 298 680 298 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 49 49 49 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 0 0 0 0 0 0 333.21426099999974 AuxInfo=1/0/N:17,22,23,9,10,11,13,21,20,16,15,18,14,12,19,8,7,6,4,5,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1,22.4,23.1/rA:49S1P4OOOO1NCCCCC3CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s8;s8;s8;s3;s4;s12;s12;s14;s13;s5;s5s6s14;s15;s16s20;s18;s18;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s18;s17;s17;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.061770 0.000000 3.327372 1.804008 0.000000 3.096574 1.730508 2.671624 0.000000 6.875445 5.584851 4.215966 6.677089 0.000000 5.249151 3.710602 2.864030 4.844139 2.318099 0.000000 3.324385 1.711339 2.584399 2.813994 5.096736 2.854165 0.000000 3.906189 2.862341 4.061420 3.751529 6.167808 3.884480 1.496268 0.000000 5.401496 4.075185 4.875672 4.759749 6.106690 3.875417 2.427144 1.550061 0.000000 3.874591 3.549258 4.727172 4.813613 6.426150 4.358728 2.509939 1.554087 2.544393 0.000000 3.975515 3.209938 4.765732 3.490343 7.528427 5.231797 2.492484 1.547959 2.538063 2.546554 0.000000 3.705001 2.841450 1.398945 3.940454 3.696904 3.046818 3.574705 4.969437 5.791250 5.281766 5.845486 0.000000 4.516537 2.782410 3.067370 1.494749 6.533284 4.775153 3.248616 4.216997 4.774569 5.547043 4.050667 4.434804 0.000000 4.853603 3.905059 2.446738 5.107968 2.383178 2.465182 4.100708 5.402297 5.937114 5.594814 6.543919 1.429292 5.381134 0.000000 3.640744 3.479480 2.431992 4.421611 4.831966 4.437985 4.619603 5.934545 6.952980 6.093949 6.623655 1.415146 5.155690 2.468144 0.000000 5.734377 5.143700 3.728790 6.367570 2.751128 3.676885 5.441296 6.673323 7.226333 6.661457 7.838931 2.450782 6.709715 1.423105 2.823623 0.000000 5.456991 4.033087 4.543492 2.416249 8.016335 6.249400 4.508367 5.174064 5.668256 6.556612 4.587442 5.884003 1.526589 6.888296 6.455996 8.192538 0.000000 7.872215 6.429474 5.260866 7.454076 1.511472 2.761536 5.576765 6.412819 5.983420 6.719812 7.828515 5.006622 7.132371 3.791061 6.242495 4.233413 8.546010 0.000000 5.521241 4.199575 2.922116 5.364518 1.391635 1.263538 3.785806 4.950065 5.107265 5.262983 6.255045 2.554039 5.365309 1.490066 3.844657 2.516489 6.879280 2.481273 0.000000 4.742247 4.818896 3.718259 5.830516 5.011403 5.190323 5.822866 7.086313 8.055361 7.055995 7.884540 2.446749 6.530897 2.844041 1.409283 2.441430 7.835264 6.503706 4.332512 0.000000 5.692439 5.520159 4.225942 6.675258 4.150344 4.887758 6.174319 7.415200 8.181265 7.316950 8.430964 2.831598 7.205457 2.464592 2.449717 1.407407 8.611706 5.637059 3.816720 1.415739 0.000000 8.104659 6.892974 5.999617 8.135011 2.475483 3.295238 5.870337 6.430381 5.954244 6.422522 7.944921 5.673241 7.997535 4.437128 6.855958 4.744931 9.427250 1.535346 3.199819 7.034710 6.104663 0.000000 9.182637 7.705724 6.354074 8.593997 2.414360 4.151753 6.969367 7.872301 7.391298 8.241485 9.243519 6.013406 8.133879 4.753956 7.142344 4.918839 9.494575 1.529702 3.671829 7.241930 6.245582 2.572771 0.000000 3.987836 2.321128 2.424821 3.471804 4.105330 1.825489 1.041070 2.186806 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1.104636 6.864211 5.064035 7.487457 7.640910 8.754938 5.445590 8.515396 7.115200 8.862581 9.371569 8.490828 9.954043 4.298486 3.119133 2.593749 3.809822 2.582224 3.798778 3.152427 1.786237 0.000000 4.481321 3.361711 4.764482 3.135161 7.654095 5.365434 2.734480 2.197607 2.778643 3.514519 1.104742 6.003937 3.362195 6.745097 6.829730 8.108384 3.691476 7.915946 6.407158 8.161655 8.733646 8.212405 9.245302 3.606759 2.550281 3.152899 3.790103 3.814814 4.366285 3.814098 1.792139 1.793867 0.000000 4.805536 2.871446 3.164800 2.132083 6.077916 4.159717 2.703497 3.562297 3.843234 5.003907 3.592462 4.545227 1.107544 5.259003 5.507090 6.656868 2.199675 6.479712 4.949514 6.848706 7.345011 7.278183 7.537486 2.995951 3.192502 4.768392 4.298664 5.754691 5.388364 5.258899 3.933502 4.552509 2.876014 0.000000 4.883216 3.145575 2.786042 2.114425 6.081141 4.650690 3.760026 4.955131 5.462999 6.201489 5.013244 4.020247 1.105043 4.928299 4.706773 6.179680 2.196545 6.782898 5.015929 6.011461 6.646734 7.803296 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6.072819 4.325670 7.073829 5.621105 6.944866 7.748665 7.825519 7.138626 5.671504 6.138345 7.160929 4.485544 0.000000 5.493900 4.366152 4.840066 2.643704 8.566365 6.921860 5.183856 5.923554 6.592483 7.194399 5.272915 6.077453 2.174753 7.213948 6.417060 8.428983 1.103243 9.238027 7.413438 7.766140 8.677241 10.155216 10.149825 5.740270 5.987349 7.343453 7.242168 7.880595 7.818117 7.070368 5.074090 6.146376 4.477497 3.110915 2.545188 5.801169 9.311654 8.530381 0.000000 5.457767 4.196855 5.076975 2.682078 8.562574 6.606073 4.496908 4.844977 5.344316 6.220890 3.981551 6.446144 2.178448 7.449562 7.037342 8.790533 1.103448 9.013716 7.371280 8.441993 9.231230 9.758437 10.064252 5.174675 4.681757 5.937784 6.152898 6.732938 6.949269 6.272201 4.018144 4.702927 3.022351 2.536804 3.110946 6.541685 9.596538 8.195098 1.788582 0.000000 6.478241 4.903186 5.164265 3.392931 8.235795 6.584287 5.172096 5.835287 6.075753 7.299373 5.337823 6.491035 2.169418 7.364579 7.156014 8.670992 1.106272 8.642789 7.220661 8.498154 9.178435 9.620468 9.469306 5.552132 5.239411 6.813162 6.677607 7.927700 7.836280 7.445227 5.509308 6.133984 4.352379 2.562420 2.540456 6.774633 9.408091 7.794704 1.792799 1.795705 0.000000 5.128011 5.526494 4.597438 6.426388 6.077488 6.266364 6.688011 7.907228 8.973316 7.816182 8.591086 3.436182 7.225701 3.939340 2.169544 3.435779 8.428462 7.575628 5.427514 1.095350 2.182945 8.079251 8.265138 6.518168 9.270629 9.904698 8.749715 8.857548 7.563560 7.208534 8.082735 9.558852 8.885496 7.654793 6.708965 2.516400 4.347611 7.932083 8.232900 9.032905 9.134513 0.000000 6.629037 6.590761 5.320055 7.751431 4.783845 5.816355 7.226707 8.426571 9.173288 8.232317 9.469235 3.926260 8.287281 3.453525 3.442185 2.172247 9.681886 6.216994 4.686974 2.183270 1.094666 6.596907 6.661713 6.715507 9.531847 10.103986 8.654840 9.258116 7.656002 7.871508 9.206614 10.386736 9.805016 8.432711 7.700459 4.356898 2.511561 6.874964 9.716813 10.314669 10.237555 2.519474 0.000000 8.979897 7.692878 6.888170 8.863166 3.440872 4.078760 6.514573 6.916902 6.213859 6.945096 8.414746 6.682536 8.622027 5.488242 7.908679 5.838608 9.988527 2.174536 4.172765 8.130224 7.203954 1.105389 2.844502 5.540948 6.521376 6.757040 5.121525 7.477851 5.997353 7.648524 9.047246 8.865841 8.648483 7.812443 8.477470 8.814484 5.219201 2.544273 10.787609 10.272480 10.104233 9.179760 7.679933 0.000000 7.291363 6.175373 5.517500 7.513309 2.746248 2.805918 5.068349 5.501016 5.093356 5.374745 7.038391 5.273799 7.509383 4.185342 6.467455 4.664820 8.937029 2.187787 2.975310 6.759590 5.975344 1.102917 3.523716 4.136903 5.578752 5.716751 4.034173 6.005873 4.388170 5.976388 7.553574 7.540516 7.399352 6.772752 7.441883 7.333053 4.265557 2.500340 9.674056 9.174357 9.223904 7.799263 6.561282 1.787803 0.000000 8.475414 7.453822 6.482147 8.787010 2.722092 4.004456 6.587451 7.190999 6.859881 7.022004 8.719470 5.926936 8.754086 4.589094 6.959741 4.561168 10.224429 2.184003 3.617076 6.917619 5.835747 1.104344 2.822894 5.615169 7.280757 7.511410 5.810392 7.693933 6.006786 7.499184 9.157541 9.280160 9.054908 8.115523 8.500426 7.958866 3.785745 3.097919 10.885888 10.590151 10.465178 7.904994 6.158769 1.790804 1.797040 0.000000 9.995322 8.449872 7.204787 9.294214 3.394494 4.818055 7.549889 8.316538 7.643989 8.710470 9.688003 6.980852 8.744030 5.754979 8.164726 5.986724 10.044291 2.169230 4.555460 8.316060 7.329074 2.849399 1.105010 6.518027 7.609715 8.384628 6.677675 9.407849 7.898401 9.333252 10.292085 10.319767 9.662691 8.054095 8.311786 9.092423 5.294633 2.549189 10.772381 10.564404 9.943730 9.349370 7.740100 2.675617 3.852702 3.204060 0.000000 9.197706 7.627307 6.147624 8.332776 2.643039 4.320131 7.041592 8.075360 7.648680 8.604683 9.347695 5.867722 7.755606 4.726450 6.960368 4.944403 9.060595 2.181795 3.780545 7.105084 6.199807 3.523961 1.103102 6.037709 7.517590 8.551891 6.812407 9.450941 7.897182 9.077972 9.824831 10.130463 9.238952 7.241392 7.149827 7.863133 4.392047 2.527076 9.666390 9.722012 8.960928 8.106246 6.652272 3.854845 4.353652 3.822518 1.791751 0.000000 9.537757 8.232262 6.825987 9.229020 2.672769 4.752361 7.606356 8.531996 8.163260 8.749490 9.943036 6.268515 8.888198 4.910733 7.257119 4.754740 10.294542 2.181412 4.055410 7.142307 5.995658 2.819983 1.104225 6.575387 8.262026 8.984829 7.202316 9.554637 7.879655 9.190003 10.378963 10.663126 10.022929 8.359225 8.355313 8.273904 3.892854 3.108147 10.888350 10.884167 10.330109 8.108701 6.239066 3.189181 3.826127 2.620185 1.791389 1.790967 0.000000 C16H26NO4PS 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 0 0 0 0 0 0 333.21426099999974 AuxInfo=1/0/N:17,22,23,9,10,11,13,21,20,16,15,18,14,12,19,8,7,6,4,5,3,2,1/E:(2,3)(4,5,6)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.1,22.4,23.1/rA:49S1P4OOOO1NCCCCC3CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s8;s8;s8;s3;s4;s12;s12;s14;s13;s5;s5s6s14;s15;s16s20;s18;s18;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s16;s18;s17;s17;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2587252 0.1531846 0.1249184 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= 19701 NPrTT= 96700 LenC2= 16858 LenP2D= 49647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 286 287 287 287 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1718.21339779014 -1718.22275305839 -0.009355268252 -1718.68072116618 -0.457968107796 -1718.65935311637 0.021368049819 -1718.83797856370 -0.178625447338 -1718.86055068344 -0.022572119738 -1718.86478802760 -0.004237344161 -1718.86545273236 -0.000664704760 -1718.86551722324 -0.000064490873 -1718.86552254599 -0.000005322757 -1718.86553663205 -0.000014086061 -1718.86553941199 -0.000002779936 -1718.86553776290 0.000001649088 -1718.86554124817 -0.000003485264 -1718.86554132966 -0.000000081494 -1718.86554133258 -0.000000002918 -1718.86554133292 -0.000000000342 -1718.86554133306 -0.000000000144 -1718.86554133304 0.000000000027 -1718.86554133 19 1.711786791953e+03 -8.879392506466e+03 3.030370757996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 4.69D+02 8.53D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.84D+02 3.15D+00. 147 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 6.82D-01 6.82D-02. 147 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 3.66D-04 2.10D-03. 85 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 7.43D-08 2.41D-05. 8 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 6.97D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.59D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 684 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.708 -1.123 268.175 3.127 -20.103 194.446 461.344 13.630 492.384 -6.466 -77.357 344.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7628.800S 2017-09-20T16:19:30.000+02:00 -88.04672 -76.49061 -18.81120 -18.79175 -18.77898 -18.77110 -13.99684 -10.04339 -9.98339 -9.97231 -9.95039 -9.94562 -9.93642 -9.92250 -9.92241 -9.91659 -9.91462 -9.90019 -9.89996 -9.88696 -9.88466 -9.87929 -9.87376 -7.64753 -6.45936 -5.67400 -5.66102 -5.65899 -4.67672 -4.67528 -4.67452 -1.01514 -0.96346 -0.93558 -0.92479 -0.82678 -0.78916 -0.73672 -0.71753 -0.70099 -0.68553 -0.67916 -0.65089 -0.63728 -0.61858 -0.61210 -0.60507 -0.57216 -0.56172 -0.55315 -0.52991 -0.50826 -0.49941 -0.48509 -0.47062 -0.45396 -0.43543 -0.43210 -0.42129 -0.41884 -0.41465 -0.41040 -0.40233 -0.39725 -0.39256 -0.38650 -0.37606 -0.37186 -0.36266 -0.35959 -0.35444 -0.34915 -0.34424 -0.34144 -0.33701 -0.33222 -0.32949 -0.32850 -0.32569 -0.32295 -0.31679 -0.31516 -0.30834 -0.29830 -0.29519 -0.28955 -0.28648 -0.26822 -0.26515 -0.24354 -0.24169 -0.23437 -0.22274 -0.21441 -0.20343 -0.18794 -0.09252 -0.06101 -0.03975 -0.02409 -0.00939 0.02465 0.04758 0.06017 0.07535 0.08070 0.08597 0.09371 0.10173 0.10640 0.10864 0.11147 0.11519 0.11975 0.12603 0.12945 0.13124 0.13324 0.13519 0.14485 0.14974 0.15314 0.15738 0.16323 0.16427 0.16654 0.17012 0.17327 0.17559 0.17627 0.17987 0.18295 0.18876 0.19246 0.19420 0.20049 0.20198 0.20255 0.20811 0.21035 0.21858 0.22567 0.24045 0.24584 0.25635 0.25882 0.26157 0.26498 0.26940 0.27595 0.27724 0.27884 0.28075 0.28394 0.28844 0.29859 0.30000 0.30577 0.31091 0.32013 0.32599 0.33348 0.33795 0.33939 0.34466 0.35560 0.35802 0.36152 0.36495 0.36985 0.37186 0.38215 0.38454 0.38873 0.39091 0.39584 0.40130 0.40956 0.41428 0.41770 0.43014 0.44169 0.44942 0.45601 0.46356 0.47295 0.48972 0.49267 0.50029 0.50624 0.51235 0.52489 0.52776 0.55018 0.56362 0.59314 0.60338 0.60763 0.61022 0.61972 0.63665 0.64396 0.66587 0.68357 0.68654 0.68908 0.71513 0.73413 0.75925 0.77221 0.78938 0.80111 0.81341 0.84024 0.85250 0.85628 0.86454 0.87780 0.89855 0.90760 0.91872 0.93217 0.94290 0.94677 0.95204 0.96558 0.97612 0.98441 0.99993 1.00420 1.02170 1.02753 1.03034 1.04535 1.04673 1.06161 1.07006 1.07843 1.08532 1.08833 1.09820 1.10939 1.11482 1.12075 1.12525 1.12829 1.13935 1.15455 1.16456 1.16810 1.21116 1.21776 1.23968 1.24822 1.25161 1.25647 1.27700 1.28037 1.29531 1.31245 1.37677 1.45483 1.47859 1.65425 1.69552 1.76158 1.79461 4.65640 4.71786 4.78224 5.15747 5.18581 5.24024 6.29649 7.33510 22.25684 22.47215 22.49005 22.50370 22.51196 22.56559 22.57307 22.61554 22.62038 22.62520 22.64335 22.64952 22.65062 22.65788 22.67568 22.76465 31.52818 41.49090 41.51196 41.54946 41.57490 166.66433 191.52812 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 44 45 46 47 48 49 S P O O O O N 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 H H H H H H H -0.211518 0.852271 -0.524983 -0.444148 -0.289075 -0.301299 -0.817336 0.306031 -0.700533 -0.661095 -0.686581 0.259276 -0.205121 0.109296 -0.322494 -0.315529 -0.665164 0.040039 0.234152 -0.198961 -0.241138 -0.680694 -0.682037 0.446641 0.222067 0.210751 0.219964 0.200404 0.208653 0.244199 0.243919 0.211468 0.219294 0.219017 0.232951 0.275278 0.266895 0.233726 0.235754 0.226193 0.204688 0.235946 0.234233 0.216535 0.247627 0.221616 0.210022 0.236477 0.222327 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 P O O O O N C C C C C C C C C C C C C C C C -0.211518 0.852271 -0.524983 -0.444148 -0.289075 -0.301299 -0.370695 0.306031 -0.047752 -0.007838 -0.011901 0.259276 0.246847 0.109296 -0.047216 -0.048634 0.001471 0.273765 0.234152 0.036985 -0.006905 0.005083 -0.013211 0.00000 -1.79518581e+00 -1.27218806e+00 5.44866956e-01 2.74707715e+02 -1.12263018e+00 2.68174728e+02 3.12739848e+00 -2.01033408e+01 1.94445956e+02 -7.9615 -6.0607 -0.0007 0.0010 0.0010 7.6826 9.5746 25.7379 27.3176 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2770 25.3226 27.2664 45.2726 49.6432 54.3854 62.4863 80.3866 85.6995 88.5201 99.5856 117.5204 129.5232 148.5817 156.3798 181.2864 190.5658 201.5171 202.8670 210.4351 225.9866 236.9441 256.8667 263.5976 266.0928 276.1371 281.9826 304.9290 332.0798 348.2017 358.1597 374.9966 377.6961 395.1838 404.7420 427.2282 451.3967 458.7199 460.1538 503.9024 520.1850 539.8065 583.2423 610.3082 651.8046 668.1298 681.3927 713.9207 761.6140 770.4978 771.4485 785.4025 796.5314 810.0018 851.6711 854.7097 877.4853 880.3463 901.3197 907.3093 925.6890 926.5581 943.6021 949.9781 963.8091 992.9666 999.6310 1014.4993 1029.5072 1035.0262 1036.9553 1046.0928 1100.4279 1102.2848 1127.0122 1131.8664 1156.8553 1174.5215 1181.4417 1202.8814 1219.4932 1233.9194 1235.5818 1246.2689 1249.4222 1270.3343 1325.4218 1336.7831 1349.0530 1371.4820 1378.1346 1379.1446 1380.7143 1391.7736 1396.7975 1399.9458 1425.2405 1450.3373 1456.1264 1456.6117 1457.2108 1464.8976 1464.9889 1465.4224 1469.3292 1471.7846 1477.9952 1481.4154 1486.0269 1489.1302 1489.5996 1495.8637 1568.1063 1588.3446 1608.3175 2974.7375 2978.4817 2982.4469 2988.2278 2990.1508 2992.5814 2994.1119 3034.3019 3056.5085 3072.9146 3077.2940 3080.8167 3084.3197 3085.7765 3086.0609 3087.8632 3091.6110 3094.4382 3099.8708 3104.8343 3105.9825 3139.4063 3157.3610 3175.9805 3182.7041 3243.6355 4.8650 3.0690 3.3127 3.6046 3.2094 2.9776 4.3121 2.5058 5.5759 5.0529 5.2427 4.3068 4.2489 4.0357 6.0835 3.9368 1.0340 1.1087 3.3047 4.3773 1.2022 1.3578 2.9412 1.3392 1.1059 2.2600 4.0867 4.3354 3.5817 2.9632 3.3343 4.0289 5.1305 3.6020 3.2812 3.6086 4.2309 3.1041 3.5391 3.6563 4.4749 4.2899 6.5417 8.8129 6.7433 4.6440 4.8744 3.2467 3.1873 1.8657 1.8331 2.5049 6.1322 1.0962 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