Gaussian 09 GINC-KIMIK2033 CBGUSER 000226429 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1919999999999 0 1 AuxInfo=1/0/N:13,14,17,19,9,10,5,4,12,11,8,15,18,3,16,7,6,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:45O1CCCCC3C3CCCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s3;s2;s2;s6;s7;s8;s8;s12;s11s15;s15;s1s16;s18;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15031.inp" -scrdir="/scratch/" chk=000226429.chk nprocshared=4 mem=7500MB #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 000226429 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 19 19 19 18 4 6 9 10 5 7 8 20 5 21 22 23 24 7 11 12 13 14 25 26 27 28 29 30 31 16 32 15 33 34 35 36 37 38 39 16 17 18 40 41 42 19 43 44 45 1.2459 1.5462 1.534 1.547 1.5442 1.5337 1.5237 1.5363 1.0999 1.5186 1.0991 1.0977 1.0924 1.096 1.416 1.4117 1.4101 1.5243 1.5245 1.0955 1.0964 1.0966 1.0951 1.0959 1.0955 1.0965 1.3937 1.0878 1.3937 1.0867 1.0971 1.0935 1.0933 1.0946 1.0952 1.0965 1.3859 1.4944 1.456 1.0955 1.0951 1.095 1.5236 1.0936 1.0929 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 9 5 5 5 7 7 8 2 2 2 5 5 21 3 3 3 4 4 23 2 2 7 3 3 6 3 3 3 13 13 14 2 2 2 26 26 27 2 2 2 29 29 30 6 6 16 7 7 15 8 8 8 34 34 35 8 8 8 37 37 38 12 12 16 11 11 15 15 15 15 40 40 41 1 1 16 18 18 18 43 43 44 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 6 9 10 9 10 10 7 8 20 8 20 20 5 21 22 21 22 22 4 23 24 23 24 24 7 11 11 6 12 12 13 14 25 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 17 17 15 18 18 40 41 42 41 42 42 16 19 19 43 44 45 44 45 45 111.3035 106.4386 110.0468 111.8464 108.8119 108.336 112.7123 108.0008 107.6986 113.9483 105.7362 108.4884 112.0434 110.107 110.3232 108.4842 109.5132 106.183 110.4732 113.4005 110.52 108.526 106.9234 106.7243 121.9927 119.4655 118.5265 122.0681 119.1599 118.6915 110.3121 110.3176 110.1257 110.8768 108.4729 106.6533 111.1988 110.9122 112.5366 107.7436 107.5395 106.6628 111.1314 112.0142 111.4963 107.8728 107.2678 106.8112 121.6246 120.0019 118.3732 121.5806 120.028 118.3858 109.0987 113.3884 113.3874 105.8466 106.3138 108.3051 113.1009 111.4995 109.6523 108.8694 106.2662 107.1552 119.7475 118.9596 121.2927 119.7229 119.0309 121.2451 111.9506 110.5444 110.4695 107.1586 107.2648 109.3263 121.3586 118.4543 120.1871 110.4701 109.1803 109.1803 108.7871 108.7398 110.4776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 7 7 7 8 8 8 20 20 20 5 5 8 8 20 20 5 5 5 7 7 7 20 20 20 2 2 2 21 21 21 22 22 22 2 2 11 11 2 2 7 7 3 3 6 6 3 3 3 14 14 14 25 25 25 3 3 3 13 13 13 25 25 25 6 6 32 32 7 7 33 33 12 12 17 17 12 12 12 16 16 16 11 11 15 15 1 1 1 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 5 21 22 5 21 22 5 21 22 7 11 7 11 7 11 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 23 24 4 23 24 4 23 24 6 12 6 12 6 12 13 14 25 13 14 25 13 14 25 3 23 24 3 23 24 3 23 24 3 12 3 12 16 32 16 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 18 15 18 16 17 16 17 11 18 11 18 40 41 42 40 41 42 1 19 1 19 43 44 45 43 44 45 46.5687 -74.2604 168.8621 168.6748 47.8458 -69.0317 -74.1436 165.0273 48.1498 -15.5904 165.8559 -134.5099 46.9364 105.8448 -72.7089 -67.6161 52.2602 171.6598 54.1457 174.022 -66.5784 174.0704 -66.0533 53.3463 -53.6463 67.0956 -173.2664 -175.8459 -55.104 64.5341 62.348 -176.91 -57.272 46.4704 -75.6109 164.6026 173.2463 51.1651 -68.6214 -69.7729 168.1459 48.3594 -16.244 167.0608 -139.7806 43.5243 101.1648 -75.5303 -67.4707 55.3664 172.8277 58.5826 -178.5803 -61.119 176.0611 -61.1019 56.3594 -63.5396 61.3651 176.1487 58.2241 -176.8712 -62.0876 173.7067 -61.3886 53.3949 0.8088 177.5189 179.3756 -3.9143 -178.9205 1.2824 2.4756 -177.3215 179.8158 0.6914 3.0083 -176.1161 -171.9087 70.4074 -53.6395 65.5819 -52.1019 -176.1488 -51.2126 -168.8964 67.0567 -73.6621 49.4254 167.9342 48.8441 171.9316 -69.5596 166.752 -70.1605 48.3483 0.0502 179.6788 179.8505 -0.5209 -0.4819 179.705 178.6564 -1.1566 -1.0715 179.3083 178.7371 -0.8831 1.4951 120.8831 -117.9764 -178.315 -58.927 62.2135 -90.027 90.0016 89.5958 -90.3757 -179.3598 61.0487 -59.8266 0.6124 -118.9791 120.1456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12735 LenP2D= 40922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.91D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00231 0.00255 0.00325 0.00408 0.00429 0.00509 0.00585 0.00625 0.00876 0.00992 0.01283 0.01481 0.01744 0.02015 0.02064 0.02089 0.02173 0.02479 0.02879 0.03009 0.03436 0.03811 0.04028 0.04695 0.04805 0.04862 0.05123 0.05174 0.05231 0.05292 0.05368 0.05389 0.05433 0.05509 0.05531 0.05564 0.05612 0.05636 0.06232 0.06806 0.07004 0.07158 0.07263 0.07503 0.08113 0.08267 0.08404 0.10765 0.13216 0.15155 0.15495 0.15689 0.15848 0.15907 0.15953 0.15999 0.16000 0.16002 0.16002 0.16005 0.16009 0.16016 0.16017 0.16043 0.16065 0.16105 0.16130 0.16244 0.16380 0.16590 0.17058 0.17662 0.18118 0.21188 0.22168 0.23284 0.23979 0.24441 0.25181 0.25919 0.27495 0.27646 0.28011 0.28092 0.28250 0.28783 0.29862 0.30011 0.30092 0.30998 0.31369 0.33384 0.33496 0.33590 0.33776 0.33833 0.33977 0.34048 0.34070 0.34075 0.34095 0.34129 0.34147 0.34174 0.34183 0.34202 0.34231 0.34266 0.34270 0.34364 0.34434 0.34444 0.34524 0.34603 0.34792 0.34975 0.35128 0.35358 0.37188 0.38477 0.39372 0.41900 0.44377 0.45349 0.46063 0.48215 0.68109 0.85375 RFO step: Lambda=-4.51870003D-08. 1 2 3 0.00216929 0.00000199 0.00000000 0.00000100 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.39921 2.93890 2.91829 2.93944 2.94598 2.92536 2.91107 2.96784 2.10705 2.90537 2.09772 2.09339 2.09121 2.08849 2.70205 2.66622 2.68294 2.92502 2.92630 2.09582 2.08873 2.09127 2.08637 2.09133 2.08798 2.08834 2.68257 2.06942 2.67167 2.07109 2.09003 2.08976 2.08744 2.08863 2.09179 2.08965 2.70824 2.87689 2.85299 2.08481 2.08831 2.08801 2.88587 2.08863 2.08644 2.08124 1.91809 1.88174 1.92302 1.93834 1.90676 1.89574 1.94288 1.96227 1.86138 1.98659 1.85470 1.84528 1.96882 1.90247 1.89671 1.90216 1.92710 1.86350 1.93929 1.92135 1.91005 1.91470 1.91384 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-0.00032 -0.00033 -0.00029 -0.00032 0.00023 0.00035 0.00022 0.00034 0.00025 0.00038 -0.00015 -0.00016 -0.00014 -0.00011 -0.00012 -0.00011 -0.00014 -0.00015 -0.00014 0.00022 0.00021 0.00021 0.00016 0.00014 0.00015 0.00023 0.00021 0.00021 0.00051 0.00055 0.00051 0.00063 0.00068 0.00063 0.00056 0.00061 0.00056 -0.00058 -0.00059 -0.00067 -0.00068 -0.00068 -0.00069 0.00048 0.00047 0.00042 0.00052 0.00050 0.00045 0.00056 0.00055 0.00050 -0.00007 -0.00012 -0.00007 -0.00007 -0.00011 -0.00007 -0.00008 -0.00013 -0.00008 0.00021 0.00022 0.00009 0.00010 0.00003 -0.00010 0.00014 0.00002 -0.00016 -0.00019 -0.00016 -0.00019 0.00022 0.00024 0.00026 0.00024 0.00026 0.00027 0.00025 0.00027 0.00029 -0.00016 -0.00016 -0.00017 -0.00016 -0.00016 -0.00017 -0.00012 -0.00012 -0.00013 -0.00032 -0.00022 -0.00020 -0.00010 -0.00001 -0.00045 0.00002 -0.00042 0.00024 0.00013 0.00072 0.00061 -0.00006 -0.00001 0.00000 -0.00054 -0.00049 -0.00048 0.00080 0.00071 0.00091 0.00082 -0.00097 -0.00076 -0.00073 -0.00088 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0.00032 -0.00004 0.00004 0.00001 -0.00001 -0.00004 0.00004 -0.00013 -0.00024 0.00039 0.00012 -0.00008 -0.00006 -0.00003 0.00015 -0.00009 -0.00113 -0.00103 -0.00103 -0.00116 -0.00107 -0.00106 -0.00116 -0.00106 -0.00106 0.00120 0.00132 0.00114 0.00126 0.00114 0.00126 -0.00046 -0.00047 -0.00042 -0.00032 -0.00033 -0.00028 -0.00034 -0.00035 -0.00030 -0.00036 -0.00045 -0.00041 -0.00048 -0.00057 -0.00053 -0.00038 -0.00047 -0.00043 0.00171 0.00175 0.00161 0.00191 0.00195 0.00181 0.00196 0.00199 0.00186 -0.00168 -0.00182 -0.00188 -0.00201 -0.00203 -0.00217 0.00073 0.00075 0.00062 0.00068 0.00070 0.00057 0.00081 0.00084 0.00070 -0.00034 -0.00039 -0.00026 -0.00034 -0.00039 -0.00027 -0.00039 -0.00043 -0.00031 0.00021 0.00035 0.00008 0.00022 0.00009 -0.00002 0.00021 0.00010 -0.00025 -0.00045 -0.00038 -0.00057 0.00006 0.00005 0.00013 0.00000 -0.00001 0.00007 0.00010 0.00009 0.00017 0.00041 0.00045 0.00041 0.00042 0.00046 0.00042 0.00047 0.00052 0.00048 -0.00050 -0.00057 -0.00039 -0.00046 0.00009 -0.00040 0.00028 -0.00021 0.00034 0.00042 0.00086 0.00094 -0.00058 -0.00060 -0.00051 -0.00111 -0.00112 -0.00104 0.00213 0.00256 0.00206 0.00249 -0.00213 -0.00212 -0.00192 -0.00255 -0.00255 -0.00234 2.39927 2.93893 2.91834 2.93945 2.94598 2.92538 2.91112 2.96770 2.10707 2.90539 2.09772 2.09339 2.09121 2.08849 2.70206 2.66620 2.68291 2.92500 2.92630 2.09583 2.08874 2.09128 2.08637 2.09133 2.08800 2.08833 2.68260 2.06941 2.67172 2.07106 2.09004 2.08975 2.08744 2.08864 2.09179 2.08966 2.70825 2.87689 2.85306 2.08481 2.08832 2.08800 2.88584 2.08858 2.08644 2.08123 1.91825 1.88176 1.92288 1.93822 1.90678 1.89580 1.94259 1.96247 1.86120 1.98679 1.85470 1.84532 1.96883 1.90253 1.89669 1.90205 1.92719 1.86347 1.93907 1.92139 1.91010 1.91477 1.91385 1.86312 2.14867 2.07625 2.05821 2.13863 2.08720 2.05656 1.97711 1.94432 1.87316 1.93368 1.87382 1.85507 1.93805 1.91255 1.96266 1.88804 1.88374 1.87628 1.92440 1.95094 1.93325 1.89054 1.88621 1.87642 2.16517 2.09646 2.02154 2.17282 2.06814 2.04221 1.92662 1.94437 1.94687 1.87275 1.88418 1.88630 1.94902 1.94504 1.92757 1.88370 1.87347 1.88210 2.04723 2.05327 2.18193 2.06438 2.00715 2.21165 1.92069 1.95557 1.96415 1.87500 1.87342 1.87077 2.09038 2.07076 2.12094 1.93856 1.95208 1.88782 1.87770 1.89036 1.91652 0.80363 -1.31166 2.94678 2.91857 0.80327 -1.22147 -1.29841 2.86948 0.84473 -0.25434 2.89847 -2.33504 0.81777 1.85742 -1.27296 -1.14309 0.94163 3.02726 0.95935 3.04406 -1.15349 3.05661 -1.14186 0.94377 -1.06916 1.03484 3.12699 3.10509 -1.07410 1.01805 0.98840 3.09241 -1.09863 0.80090 -1.32378 2.91683 3.05365 0.92898 -1.11360 -1.21474 2.94376 0.90119 -0.26654 2.91879 -2.50632 0.67901 1.75311 -1.34474 -1.15354 1.04050 3.06445 1.07604 -3.01310 -0.98916 3.10528 -0.98386 1.04009 -1.12219 1.00634 3.04726 0.99337 3.12191 -1.12036 3.03497 -1.11968 0.92124 -0.00571 3.09287 3.12477 -0.05983 -3.13143 0.00304 0.02079 -3.12792 -3.13096 0.01634 0.05233 -3.08355 -3.04163 1.16275 -0.94684 1.04183 -1.03698 3.13662 -0.97681 -3.05562 1.11797 -1.21500 0.89323 2.98484 1.00290 3.11113 -1.08045 3.03318 -1.14178 0.94983 0.03029 -3.11576 -3.10446 0.03268 -0.00154 -3.10349 3.13442 0.03247 -0.03913 3.10750 3.05958 -0.07697 0.08699 2.17192 -2.00154 -3.01158 -0.92665 1.18307 -0.32950 2.76092 2.80720 -0.38557 -1.85959 2.32542 0.21270 1.33262 -0.76556 -2.87828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.008510 0.002169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.480477e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 19 19 19 18 4 6 9 10 5 7 8 20 5 21 22 23 24 7 11 12 13 14 25 26 27 28 29 30 31 16 32 15 33 34 35 36 37 38 39 16 17 18 40 41 42 19 43 44 45 1.2696 1.5552 1.5443 1.5555 1.5589 1.548 1.5405 1.5705 1.115 1.5375 1.1101 1.1078 1.1066 1.1052 1.4299 1.4109 1.4198 1.5479 1.5485 1.1091 1.1053 1.1067 1.1041 1.1067 1.1049 1.1051 1.4196 1.0951 1.4138 1.096 1.106 1.1059 1.1046 1.1053 1.1069 1.1058 1.4331 1.5224 1.5097 1.1032 1.1051 1.1049 1.5271 1.1053 1.1041 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 9 5 5 5 7 7 8 2 2 2 5 5 21 3 3 3 4 4 23 2 2 7 3 3 6 3 3 3 13 13 14 2 2 2 26 26 27 2 2 2 29 29 30 6 6 16 7 7 15 8 8 8 34 34 35 8 8 8 37 37 38 12 12 16 11 11 15 15 15 15 40 40 41 1 1 16 18 18 18 43 43 44 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 6 9 10 9 10 10 7 8 20 8 20 20 5 21 22 21 22 22 4 23 24 23 24 24 7 11 11 6 12 12 13 14 25 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 32 32 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 17 17 15 18 18 40 41 42 41 42 42 16 19 19 43 44 45 44 45 45 109.8983 107.8158 110.1808 111.0586 109.2494 108.6179 111.3188 112.4296 106.6489 113.8231 106.2665 105.7269 112.8051 109.0034 108.6734 108.986 110.4148 106.7705 111.1131 110.0852 109.4378 109.7044 109.6551 106.7451 123.1007 118.9689 117.9275 122.5453 119.574 117.835 113.2817 111.3974 107.3255 110.792 107.3554 106.2952 111.0449 109.5793 112.4533 108.1765 107.9299 107.5012 110.2613 111.7873 110.7595 108.3197 108.0727 107.5093 124.0496 120.1207 115.8286 124.4901 118.4949 117.0142 110.3838 111.4089 111.5441 107.2997 107.9557 108.0799 111.6648 111.4432 110.4443 107.929 107.3439 107.8367 117.2967 117.6544 125.0046 118.2852 115.0144 126.6999 110.0497 112.0438 112.5366 107.4305 107.3417 107.185 119.7774 118.6595 121.4987 111.0645 111.8509 108.168 107.5858 108.3015 109.8136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 7 7 7 8 8 8 20 20 20 5 5 8 8 20 20 5 5 5 7 7 7 20 20 20 2 2 2 21 21 21 22 22 22 2 2 11 11 2 2 7 7 3 3 6 6 3 3 3 14 14 14 25 25 25 3 3 3 13 13 13 25 25 25 6 6 32 32 7 7 33 33 12 12 17 17 12 12 12 16 16 16 11 11 15 15 1 1 1 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 5 21 22 5 21 22 5 21 22 7 11 7 11 7 11 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 23 24 4 23 24 4 23 24 6 12 6 12 6 12 13 14 25 13 14 25 13 14 25 3 23 24 3 23 24 3 23 24 3 12 3 12 16 32 16 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 18 15 18 16 17 16 17 11 18 11 18 40 41 42 40 41 42 1 19 1 19 43 44 45 43 44 46.1096 -75.0936 168.8969 167.2884 46.0851 -69.9244 -74.327 164.4698 48.4603 -14.6413 165.9945 -133.8532 46.7827 106.357 -73.0072 -65.4674 53.9786 173.4737 54.9849 174.4309 -66.074 175.1502 -65.4037 54.0914 -61.2379 59.3179 179.1866 177.9359 -61.5084 58.3603 56.6532 177.2089 -62.9223 45.7903 -75.9469 167.0299 174.8521 53.1149 -63.9083 -69.7118 168.551 51.5278 -15.1754 167.3386 -143.4941 39.0199 100.5622 -76.9238 -66.135 59.5732 175.5443 61.6136 -172.6782 -56.707 177.8731 -56.4187 59.5524 -64.2776 57.6814 174.6102 56.9355 178.8945 -64.1767 173.913 -64.1279 52.8009 -0.3389 177.1886 179.0315 -3.441 -179.4233 0.1751 1.1795 -179.2221 -179.3765 0.9621 3.02 -176.6414 -174.276 66.6177 -54.2577 59.6928 -59.4135 179.7111 -55.9726 -175.079 64.0456 -69.6375 51.1524 170.995 57.4381 178.228 -61.9293 173.7612 -65.4489 54.3937 1.7642 -178.4874 -177.8499 1.8985 -0.093 -177.7934 179.5729 1.8726 -2.2613 178.023 175.2518 -4.4639 5.0174 124.4762 -114.6507 -172.4877 -53.0289 67.8443 -19.0011 158.0424 160.7225 -22.234 -106.4247 133.3581 12.2968 76.4996 -43.7175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1919999999999 AuxInfo=1/0/N:13,14,17,19,9,10,5,4,12,11,8,15,18,3,16,7,6,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:45O1CCCCC3C3CCCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s3;s2;s2;s6;s7;s8;s8;s12;s11s15;s15;s1s16;s18;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.652437 0.000000 6.542289 3.037847 0.000000 6.893730 1.546218 2.507530 0.000000 7.345463 2.541553 1.533703 1.518609 0.000000 4.508599 1.534048 2.572553 2.543149 2.899222 0.000000 5.045747 2.580735 1.523741 2.878297 2.545320 1.416025 0.000000 7.410343 4.368952 1.536333 3.838924 2.483725 3.793349 2.565651 0.000000 5.575823 1.547020 4.315498 2.477475 3.847262 2.552019 3.755169 5.762881 0.000000 6.259268 1.544187 3.915063 2.532235 3.157292 2.503108 3.504020 4.913334 2.506156 0.000000 3.217155 2.544971 3.848922 3.847765 4.300752 1.411734 2.430529 4.912389 3.004278 3.164284 0.000000 4.499143 3.857715 2.530615 4.274232 3.843229 2.431206 1.410102 3.002407 4.865270 4.689049 2.768497 0.000000 7.482043 4.529980 2.511941 4.320801 3.003682 3.970778 3.018483 1.524343 6.052486 4.598008 4.918241 3.401150 0.000000 8.849449 5.259428 2.512168 4.324116 2.872457 5.014075 3.894693 1.524519 6.591984 5.777942 6.259436 4.450019 2.510789 0.000000 3.238529 4.354299 3.827338 5.148014 4.982855 2.821075 2.447310 4.345483 5.105050 5.071222 2.403812 1.393733 4.492308 5.823418 0.000000 2.357953 3.841245 4.342713 4.977887 5.165972 2.449249 2.819847 5.140981 4.330959 4.437846 1.393716 2.404125 5.142515 6.602564 1.385851 0.000000 3.451229 5.848229 5.014317 6.590017 6.308471 4.314921 3.801229 5.241694 6.548431 6.525295 3.784965 2.488480 5.371489 6.682699 1.494369 2.510994 0.000000 1.245867 4.996983 5.798542 6.273570 6.575156 3.767591 4.275409 6.552961 5.212510 5.427002 2.455962 3.748296 6.448394 8.033559 2.476618 1.455966 2.917494 0.000000 2.383785 5.819354 6.685429 7.175400 7.369774 4.686365 5.200437 7.241322 6.157458 5.870001 3.408874 4.671128 6.825761 8.750867 3.436247 2.583042 3.633860 1.523615 0.000000 6.751480 3.534321 1.099932 2.801363 2.141916 3.110869 2.107304 2.154512 4.531731 4.675752 4.325117 2.877739 3.454860 2.742343 4.161454 4.749778 5.245748 6.180808 7.241976 0.000000 6.904354 2.183410 2.711185 1.099105 2.138355 2.909461 3.112565 4.151705 2.605691 3.475843 4.137135 4.385968 4.944168 4.547813 5.267324 5.168995 6.647945 6.452432 7.534037 2.555337 0.000000 7.772107 2.185110 3.457593 1.097696 2.150517 3.487614 3.936868 4.629593 2.786123 2.684628 4.700196 5.343051 4.988339 4.877510 6.189454 5.923259 7.647315 7.154217 7.977559 3.746158 1.756552 0.000000 7.617368 2.772553 2.208248 2.133937 1.092392 3.186564 2.968651 2.695889 4.212860 2.811941 4.480666 4.204164 2.627344 3.116079 5.253507 5.363824 6.571267 6.717474 7.301008 3.075441 3.036143 2.469897 0.000000 8.334470 3.463947 2.175325 2.115772 1.096038 3.936494 3.477440 2.796431 4.588440 4.067133 5.347285 4.682569 3.524155 2.573046 5.911207 6.187027 7.170935 7.610644 8.445520 2.407306 2.437599 2.394818 1.756049 0.000000 7.241473 5.063993 2.172258 4.663685 3.444107 4.215976 2.832586 1.095516 6.373629 5.724354 5.148123 2.745701 2.140570 2.116971 4.055552 5.091784 4.682325 6.443604 7.164408 2.464631 4.820702 5.548846 3.748396 3.751075 0.000000 5.375245 2.195944 4.334339 2.785521 4.117789 2.772949 3.773708 5.854067 1.096439 3.475006 3.183006 4.752161 6.383025 6.663458 4.988657 4.324670 6.355263 5.204935 6.358445 4.293717 2.467307 3.261957 4.715451 4.767216 6.334935 0.000000 6.623627 2.192449 4.910973 2.652230 4.136729 3.503498 4.614222 6.334402 1.096591 2.802819 4.064622 5.825652 6.622286 6.969280 6.163460 5.412814 7.619995 6.275148 7.155784 5.097275 2.790892 2.514022 4.455169 4.697170 7.051475 1.771310 0.000000 5.051555 2.211572 5.077007 3.459943 4.719622 2.888745 4.255040 6.460714 1.095069 2.723282 2.825681 5.188962 6.585326 7.426080 5.145161 4.124597 6.529744 4.735502 5.564132 5.379811 3.673853 3.748102 4.943616 5.552674 7.015507 1.767776 1.757938 0.000000 7.215110 2.192214 4.580781 2.737149 3.512553 3.469687 4.421440 5.571879 2.773682 1.095940 4.176598 5.687555 5.287717 6.212415 6.137384 5.493397 7.602716 6.443795 6.872892 5.268278 3.680859 2.428698 3.128133 4.211044 6.477170 3.806183 2.623297 3.064545 0.000000 6.598198 2.202891 3.627859 2.857872 2.920013 2.729949 3.360314 4.318915 3.482406 1.095473 3.486271 4.473633 3.743623 5.188997 4.975479 4.557877 6.361894 5.622565 5.921336 4.562513 3.898823 3.083076 2.260782 3.842475 5.168441 4.349719 3.821061 3.742301 1.771459 0.000000 5.741665 2.197202 4.705825 3.496380 4.162170 2.798619 3.985818 5.678644 2.737722 1.096485 2.939295 4.965187 5.244569 6.687071 5.047469 4.174543 6.440279 4.911625 5.188921 5.466574 4.325923 3.691285 3.813117 5.122631 6.386135 3.731249 3.147175 2.496839 1.765438 1.759869 0.000000 3.244638 2.738823 4.737210 4.223885 4.933427 2.170771 3.421109 5.862574 2.760609 3.100623 1.087848 3.856082 5.779260 7.152762 3.378915 2.137019 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2.191280 2.931614 1.105089 3.166386 2.938544 5.883849 7.106373 8.267609 7.398178 7.932208 5.434187 6.539265 7.972941 6.769456 8.305577 7.326355 7.027298 4.978622 3.469927 6.873464 7.329984 5.697945 8.295441 7.589998 7.860561 1.780096 0.000000 4.569075 6.513985 5.728007 7.322787 6.967472 4.988092 4.521757 5.744114 7.251351 7.003079 4.349173 3.232109 5.654253 7.195170 2.197255 3.029462 1.104925 3.306127 2.752070 6.116884 7.485180 8.352118 7.028879 7.861430 5.116121 7.169892 8.327479 7.118544 8.104661 6.848381 6.719501 5.122271 3.360390 5.939889 6.537155 4.771497 7.943239 7.547197 7.434209 1.778951 1.778654 0.000000 3.061420 6.938437 7.160056 8.072104 8.187626 5.568606 5.695446 7.632894 7.168901 7.440363 4.408044 4.700247 7.639685 9.125085 3.292844 3.076098 2.757549 2.183358 1.105255 7.457507 8.140943 9.030178 8.318373 9.181800 7.149846 7.026683 8.257982 6.714927 8.457089 7.625669 6.884179 4.710983 5.224178 8.139352 8.363340 6.690428 9.781394 9.361708 9.559250 3.770791 2.272177 2.549325 0.000000 3.216526 6.516746 6.743951 7.698626 7.651000 5.180902 5.313530 7.048148 7.026079 6.686513 4.087364 4.422560 6.713890 8.588399 3.131517 2.869887 2.903960 2.192327 1.104096 7.291303 8.004572 8.596308 7.552044 8.686588 6.697629 7.140958 8.074782 6.567509 7.732619 6.687411 6.069951 4.416090 4.993482 7.163701 7.350594 5.664203 9.140781 9.025398 8.967897 3.903757 3.099849 2.240405 1.782697 0.000000 2.491132 7.045830 7.871720 8.389879 8.644642 5.886864 6.350521 8.434979 7.178659 7.229322 4.554215 5.632436 8.211692 9.972977 4.263929 3.524750 4.171121 2.143354 1.101345 8.332145 8.617905 9.217372 8.611855 9.712965 8.143580 7.253428 8.194306 6.502730 8.170990 7.472801 6.453016 4.496305 6.346897 8.777758 8.761336 7.173304 10.479187 10.320483 10.465502 5.248295 3.942480 3.771341 1.788585 1.804532 0.000000 0.5189136 0.2709599 0.1964020 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= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12670 LenP2D= 40582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.79D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -775.170323691812 -775.270749790160 -0.100426098348 -775.542520030104 -0.271770239944 -773.591444521775 1.951075508329 -775.400684777236 -1.809240255461 -775.658074049550 -0.257389272314 -775.666376410141 -0.008302360591 -775.667398281843 -0.001021871702 -775.667613614251 -0.000215332408 -775.667619809179 -0.000006194928 -775.667737296294 -0.000117487115 -775.667737168037 0.000000128257 -775.667737893317 -0.000000725280 -775.667738127910 -0.000000234593 -775.667738186642 -0.000000058732 -775.667738189015 -0.000000002373 -775.667738189051 -0.000000000035 -775.667738189085 -0.000000000034 -775.667738189110 -0.000000000025 -775.667738189 19 7.726012071253e+02 -4.811866085454e+03 1.758739892973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 983040000 MDV= 550559859 LenX= 550559859 LenY= 550500854 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03293439e+00 -3.27339112e-01 -8.10425723e-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 44 45 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015317583 0.006674282 0.023041096 0.001241226 0.009373077 0.002739898 0.001440838 0.004691896 -0.004576829 -0.002986055 -0.001308734 -0.000892151 0.001103678 0.011226105 0.010932869 0.001808203 0.004514210 -0.000483845 0.004330403 0.000256624 0.003223872 -0.001412091 0.003380070 -0.001371292 -0.004382475 -0.001102386 0.000651940 0.000303982 -0.000323543 -0.004021554 0.007622827 0.007053843 -0.000820613 0.006800681 0.007711344 -0.000599925 0.000753621 -0.014546521 -0.010884046 0.006796255 -0.010415405 -0.000716777 0.006447130 -0.024814878 0.006780008 0.013279962 0.012426433 -0.006282391 -0.004021478 -0.006274191 0.002453367 -0.024734138 -0.000756810 -0.013417683 0.015497854 -0.002843059 -0.002113234 0.004170580 -0.000934056 0.007945750 -0.002705134 0.000478511 0.006849808 0.000728582 0.007100096 -0.002661982 -0.001066031 -0.003919472 -0.007473919 0.005365645 -0.004118595 0.001155742 -0.005623065 -0.005608014 0.003215234 -0.000682753 -0.001880168 0.005529333 0.005437977 0.003750570 -0.001121412 -0.006293087 0.001499835 -0.002562798 0.004402945 0.005697313 0.000339561 0.002717792 -0.004897321 -0.003141794 -0.006139071 0.000798612 -0.001101738 -0.000998066 0.005856015 0.000004378 0.002713982 -0.005139476 0.000289402 0.002014373 -0.006197957 -0.004043865 0.003666243 0.006253040 -0.001309713 -0.006868581 0.002341198 0.000706607 0.002052346 0.005153996 -0.002017001 0.002273517 0.001842102 0.006930862 0.003115248 -0.006546955 -0.001461633 0.003428602 -0.003440948 0.000625109 -0.007587283 -0.000529513 0.002490581 -0.007263132 -0.003190023 -0.004455081 0.002888807 -0.001352027 -0.006552964 -0.006553085 0.004293449 -0.001632604 -0.007770193 -0.002232571 -0.000188576 0.024814878 0.006428382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -775.689570485892 -775.689587223579 -0.000016737687 -775.689587130206 0.000000093373 -775.689587260369 -0.000000130163 -775.689587272508 -0.000000012139 -775.689587273964 -0.000000001457 -775.689587274274 -0.000000000310 -775.689587274255 0.000000000019 -775.689587274281 -0.000000000025 -775.689587274 9 7.714952568968e+02 -4.766924964414e+03 1.736961570846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 983040000 MDV= 550559859 LenX= 550559859 LenY= 550500854 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= 29403 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 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 -18.742610 -9.983057 -9.922892 -9.915330 -9.914605 -9.911355 -9.907474 -9.906804 -9.905445 -9.898911 -9.898089 -9.897065 -9.894313 -9.888856 -9.888541 -9.883469 -9.879924 -9.879356 -9.877687 -0.937453 -0.791892 -0.753400 -0.735289 -0.695784 -0.689113 -0.674935 -0.658609 -0.622358 -0.613062 -0.611841 -0.606963 -0.562734 -0.541976 -0.533332 -0.505516 -0.488238 -0.457038 -0.434864 -0.429101 -0.415788 -0.407912 -0.397357 -0.393603 -0.391188 -0.378183 -0.375502 -0.374888 -0.369795 -0.364244 -0.353343 -0.352156 -0.348281 -0.341826 -0.337400 -0.328391 -0.327063 -0.321153 -0.316558 -0.315825 -0.307954 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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 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|44 H 1S|2S|45 H 1S|2S 1.13254 0.85916 0.97523 0.87234 1.28636 1.07495 1.00238 0.42376 0.24339 0.36669 1.17437 0.81390 0.72134 0.54799 0.86280 0.85262 0.85516 0.05179 -0.01563 -0.03653 1.17433 0.81397 0.71863 0.63310 0.85007 0.87063 0.89790 0.01934 0.03735 0.12809 1.17430 0.81412 0.71933 0.66487 0.86997 0.88791 0.89956 0.12520 0.14606 0.16986 1.17425 0.81414 0.71780 0.65765 0.89928 0.85859 0.91245 0.20730 0.07521 0.20827 1.17438 0.81366 0.74636 0.50590 0.91564 0.90166 0.76636 -0.12374 -0.24041 0.19879 1.17442 0.81368 0.75123 0.49697 0.90751 0.91816 0.74195 -0.06916 -0.22944 0.20103 1.17436 0.81411 0.72320 0.57453 0.86839 0.87400 0.85683 0.02218 0.11612 0.00800 1.17427 0.81423 0.72493 0.71708 0.91444 0.88573 0.90071 0.19647 0.19639 0.21184 1.17428 0.81423 0.72511 0.71053 0.92219 0.91007 0.86599 0.23901 0.23959 0.14624 1.17435 0.81377 0.74963 0.60534 0.92934 0.94718 0.74196 0.15261 0.23071 0.23128 1.17434 0.81385 0.74573 0.58716 0.91526 0.93130 0.78314 0.15229 0.26145 0.26835 1.17425 0.81431 0.72293 0.70345 0.92585 0.91615 0.86424 0.24453 0.22725 0.13780 1.17426 0.81429 0.72308 0.71270 0.87323 0.91745 0.91229 0.15429 0.23926 0.23192 1.17441 0.81380 0.75213 0.43873 0.91506 0.89507 0.75837 -0.07714 -0.22749 0.19659 1.17434 0.81381 0.74470 0.51384 0.89049 0.91544 0.80115 -0.02911 -0.19395 0.22782 1.17419 0.81427 0.72260 0.74360 0.92567 0.88339 0.92330 0.23158 0.19358 0.22038 1.17466 0.81373 0.79054 0.38366 0.90532 0.85317 0.68546 0.09128 0.04464 0.16919 1.17421 0.81423 0.72728 0.72190 0.90747 0.91556 0.91076 0.20761 0.18884 0.20156 0.51228 0.27678 0.51356 0.28629 0.51455 0.28368 0.51564 0.27239 0.51685 0.26177 0.52116 0.28366 0.51064 0.26751 0.51105 0.27838 0.51285 0.26546 0.51159 0.27424 0.51277 0.26378 0.51169 0.25983 0.51177 0.21342 0.51924 0.25615 0.51127 0.27922 0.51162 0.27760 0.51098 0.24829 0.51222 0.26598 0.51139 0.27571 0.51115 0.27290 0.51311 0.24837 0.50935 0.26324 0.51016 0.25999 0.50589 0.25935 0.50726 0.26426 0.50575 0.23758 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.236814 0.172207 -0.143401 -0.471165 -0.524945 0.341389 0.293647 -0.031724 -0.736094 -0.747234 -0.576175 -0.632877 -0.730764 -0.752756 0.360489 0.141457 -0.832557 0.088347 -0.769408 0.210939 0.200152 0.201764 0.211967 0.221379 0.195180 0.221850 0.210570 0.221690 0.214165 0.223448 0.228479 0.274809 0.224602 0.209515 0.210778 0.240730 0.221796 0.212900 0.215954 0.238528 0.227416 0.229856 0.234759 0.228479 0.256672 0.00000 1.01333316e+00 -1.15321709e+00 -2.05747226e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5756 -2.9312 -0.0523 3.9024 -120.4888 -113.8266 -117.5560 13.4581 2.1384 -0.2367 -3.1983 3.4639 -0.2656 13.4581 2.1384 -0.2367 -11.9773 -35.5782 45.4921 3.6870 -62.1734 9.1334 -15.6572 -9.4081 15.2746 -1.9538 -4952.5005 -2500.9504 -576.7599 283.8566 -73.6711 78.5529 -61.9586 -79.7934 -56.0794 -1279.0920 -882.2877 -528.3778 -11.9906 -37.3554 16.1733 0 -775.6895873 3.609E-9 1.207E-5 -2.3778772,2.575323,-0.1974458,10.005785,1.5898703,-0.1759721 C01 [X(C18H26O1)] 1.0133332 -1.1532171 -0.0205747 @ -0.000002462 0.000034044 0.000009481 -0.000004424 0.000001046 -0.000029626 0.000009278 0.000000728 -0.000007437 -0.000006592 0.000016988 0.000003906 0.000001853 -0.000008691 -0.000006045 0.000021172 -0.000012180 0.000019641 -0.000013186 0.000005788 0.000004020 -0.000000905 -0.000001683 -0.000021127 -0.000008049 0.000004081 0.000014977 -0.000002240 0.000001898 0.000020151 -0.000032612 0.000011434 -0.000011383 0.000001747 -0.000004357 0.000002027 -0.000001466 0.000001645 0.000016861 -0.000001626 0.000007264 -0.000003047 0.000011614 0.000011594 0.000022686 -0.000003675 -0.000040687 0.000004894 0.000009717 0.000009965 0.000002763 0.000009617 -0.000050264 -0.000038308 -0.000038856 0.000032189 0.000042274 0.000006449 0.000002846 0.000001438 0.000003218 -0.000002477 0.000001238 0.000000009 0.000003160 -0.000000648 -0.000002984 0.000007558 -0.000002394 0.000003265 0.000002839 -0.000000604 -0.000003200 0.000003919 0.000003896 -0.000001247 -0.000005144 0.000000796 -0.000000004 0.000001379 0.000001414 -0.000003130 -0.000000067 0.000000867 -0.000003623 0.000004232 -0.000000547 -0.000001194 -0.000002922 -0.000000685 -0.000003594 0.000004285 -0.000004123 0.000007440 -0.000003902 -0.000003748 0.000003449 -0.000001221 -0.000001644 0.000003294 -0.000000995 -0.000006642 -0.000001082 0.000006259 -0.000001757 -0.000001480 0.000002990 -0.000005902 0.000007000 -0.000000063 -0.000000345 0.000004248 0.000001831 0.000000278 0.000004137 -0.000002296 -0.000007551 0.000005708 -0.000008227 -0.000004880 -0.000004857 -0.000005353 -0.000003044 0.000004376 -0.000011522 -0.000012120 0.000014294 -0.000012409 -0.000005848 0.000004646 0.000001140 0.000003581 0.000005956 -0.000006638 0.000002266 232.1919999999999 AuxInfo=1/0/N:13,14,17,19,9,10,5,4,12,11,8,15,18,3,16,7,6,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:45O1CCCCC3C3CCCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s3;s2;s2;s6;s7;s8;s8;s12;s11s15;s15;s1s16;s18;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000226429 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:13,14,17,19,9,10,5,4,12,11,8,15,18,3,16,7,6,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:45O1CCCCC3C3CCCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s3;s2;s2;s6;s7;s8;s8;s12;s11s15;s15;s1s16;s18;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16631.inp" -scrdir="/scratch/" chk=000226429-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 000226429 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000768 0.000100 0.088492 0.020117 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.245567e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1482.7785534322 242 560 242 71 71 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 45 45 45 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 0 232.1919999999999 AuxInfo=1/0/N:13,14,17,19,9,10,5,4,12,11,8,15,18,3,16,7,6,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:45O1CCCCC3C3CCCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s3;s2;s2;s6;s7;s8;s8;s12;s11s15;s15;s1s16;s18;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.053314 0.000000 6.570285 3.101954 0.000000 6.476072 1.555196 2.544561 0.000000 7.075469 2.576029 1.548034 1.537454 0.000000 4.177958 1.544294 2.605277 2.537384 2.903184 0.000000 5.057709 2.615553 1.540471 2.886479 2.550179 1.429861 0.000000 7.530899 4.500809 1.570513 3.950652 2.591942 3.868867 2.606523 0.000000 4.867392 1.555482 4.379355 2.513650 3.898420 2.555513 3.777439 5.882617 0.000000 5.390865 1.558944 3.990507 2.553769 3.203051 2.530325 3.557307 5.082831 2.529459 0.000000 2.774691 2.546776 3.873003 3.842629 4.303948 1.410902 2.434102 4.966557 2.990283 3.185013 0.000000 4.825198 3.887826 2.558830 4.292086 3.865421 2.440484 1.419752 3.016780 4.871624 4.737829 2.754620 0.000000 7.533624 4.792150 2.604613 4.536431 3.179955 4.170169 3.157161 1.547854 6.308909 4.908488 5.098875 3.478732 0.000000 8.991067 5.466549 2.576626 4.522931 3.077073 5.136488 3.962320 1.548530 6.788276 6.045256 6.355858 4.471137 2.548624 0.000000 3.729016 4.432806 3.893486 5.213245 5.046936 2.890377 2.507535 4.382476 5.153664 5.164356 2.448892 1.413787 4.599676 5.866199 0.000000 2.407292 3.887294 4.416021 5.023550 5.220531 2.499721 2.876835 5.215650 4.344226 4.488634 1.419553 2.431267 5.311389 6.702742 1.433137 0.000000 4.430048 5.950346 5.057600 6.658426 6.366808 4.407507 3.859154 5.228704 6.621001 6.660863 3.885829 2.512845 5.422967 6.644087 1.522383 2.621957 0.000000 1.269606 4.999989 5.918267 6.302630 6.641014 3.813993 4.378008 6.693145 5.157337 5.407160 2.471209 3.871198 6.669916 8.196346 2.630453 1.509735 3.210327 0.000000 2.409114 6.395172 6.913383 7.640341 7.790524 5.106996 5.408943 7.427062 6.667237 6.704815 3.861764 4.589366 7.273098 8.958630 3.202736 2.649658 3.082754 1.527139 0.000000 6.956371 3.594333 1.115002 2.828143 2.151441 3.153791 2.139748 2.158479 4.589862 4.747870 4.363168 2.931335 3.520822 2.731518 4.248754 4.845895 5.296050 6.334144 7.349705 0.000000 6.638238 2.185217 2.750679 1.110066 2.169447 2.896675 3.113390 4.244366 2.619723 3.496636 4.119181 4.395598 5.133445 4.708591 5.319217 5.204397 6.691261 6.481824 7.839412 2.581927 0.000000 7.211813 2.179220 3.507522 1.107775 2.186114 3.483147 3.955196 4.769935 2.814151 2.682714 4.693425 5.370656 5.229888 5.129457 6.260339 5.965824 7.726494 7.160770 8.534261 3.783962 1.780182 0.000000 7.166332 2.803684 2.190349 2.176161 1.106622 3.159272 2.933595 2.786334 4.273477 2.857302 4.449236 4.175710 2.791008 3.351501 5.264788 5.367327 6.586749 6.722610 7.805348 3.073934 3.087824 2.548606 0.000000 8.138249 3.524141 2.180948 2.174453 1.105183 3.961184 3.491474 2.861510 4.681991 4.122708 5.370397 4.712138 3.616238 2.745750 5.982333 6.258158 7.222938 7.699492 8.835215 2.416304 2.527391 2.474730 1.775043 0.000000 7.462211 5.117745 2.175760 4.716891 3.520871 4.207774 2.799004 1.109059 6.397857 5.829421 5.107150 2.679038 2.156390 2.142830 3.991645 5.068779 4.563577 6.508425 7.085515 2.444267 4.848567 5.639542 3.812836 3.822612 0.000000 4.939536 2.208173 4.381537 2.807899 4.152609 2.778771 3.785271 5.937986 1.105310 3.505267 3.179148 4.750122 6.599275 6.802211 5.032937 4.348495 6.411013 5.186946 6.686308 4.333944 2.462060 3.281095 4.759639 4.848164 6.318742 0.000000 5.847655 2.190414 4.980490 2.689606 4.192098 3.508804 4.642345 6.471244 1.106653 2.804177 4.056586 5.843352 6.891904 7.197018 6.222702 5.433580 7.702062 6.216886 7.728125 5.159230 2.815407 2.539556 4.532636 4.800148 7.102008 1.791516 0.000000 4.113299 2.224925 5.134757 3.500349 4.770794 2.887325 4.268455 6.571709 1.104061 2.753262 2.798653 5.174985 6.840479 7.616602 5.167050 4.103759 6.588771 4.617819 6.132001 5.435309 3.691938 3.786186 4.998274 5.644261 7.021530 1.786623 1.782833 0.000000 6.218494 2.202266 4.721971 2.809664 3.647901 3.498258 4.507335 5.834249 2.741520 1.106684 4.169942 5.763944 5.696009 6.602126 6.234916 5.523490 7.741518 6.373324 7.708865 5.390955 3.730967 2.481979 3.308382 4.366872 6.669644 3.787471 2.559874 3.020932 0.000000 5.920867 2.220311 3.689078 2.816529 2.900424 2.809356 3.454159 4.491474 3.510858 1.104909 3.594538 4.591359 4.069773 5.432441 5.157987 4.711172 6.591161 5.734036 6.882407 4.616757 3.876119 2.993141 2.216723 3.799823 5.311829 4.384611 3.802721 3.800899 1.792836 0.000000 4.645530 2.207447 4.718514 3.521515 4.172190 2.768262 3.963575 5.761182 2.800527 1.105101 2.899874 4.919076 5.458629 6.876719 5.042707 4.133426 6.489553 4.787278 6.053860 5.492776 4.351492 3.723916 3.803358 5.155028 6.390168 3.793209 3.219066 2.570981 1.790195 1.782357 0.000000 2.345717 2.738343 4.775055 4.225044 4.950940 2.177282 3.435680 5.942596 2.731978 3.124437 1.095088 3.848963 6.000641 7.285283 3.418339 2.137501 4.751212 2.564020 4.044759 5.254483 4.531264 4.893662 5.033259 6.009872 6.161884 3.082595 3.729832 2.154542 3.960293 3.771062 2.563942 0.000000 5.800638 4.775382 2.729088 4.912547 4.221014 3.430974 2.168302 2.686812 5.814887 5.628132 3.850333 1.095972 3.310557 4.024310 2.146514 3.414826 2.644755 4.764592 5.262871 2.940551 4.945226 5.986311 4.566985 4.885452 1.983237 5.626546 6.737127 6.206045 6.623441 5.357877 5.900278 4.944428 0.000000 8.351603 5.896236 3.557304 5.607609 4.196992 5.213041 4.125838 2.193544 7.408862 5.970261 6.053196 4.190945 1.105999 2.796424 5.242016 6.099121 5.815839 7.400823 7.827701 4.336771 6.163224 6.274988 3.806891 4.479107 2.468287 7.673914 7.996790 7.924594 6.744532 5.082877 6.478927 6.979442 3.793409 0.000000 7.911675 4.645827 2.928956 4.291058 2.926169 4.367535 3.622688 2.206439 6.196446 4.510666 5.395238 4.258003 1.105853 2.809799 5.351714 5.843510 6.326190 7.175459 7.889974 3.908657 5.049319 4.777750 2.231665 3.276233 3.092132 6.627368 6.629326 6.758169 5.147456 3.557975 5.157939 6.168471 4.264776 1.781447 0.000000 6.618830 4.511378 2.834056 4.623785 3.517749 3.672938 2.800729 2.207211 5.992674 4.546769 4.361624 2.924917 1.104624 3.520251 3.812496 4.450280 4.651757 5.723933 6.262224 3.827453 5.260855 5.392037 3.083760 4.215209 2.538175 6.325899 6.687789 6.364781 5.464441 3.753875 4.894437 5.253041 2.961380 1.787930 1.789219 0.000000 9.359447 5.379077 2.923459 4.304382 2.835972 5.339545 4.376203 2.209806 6.722794 5.772927 6.641599 5.132103 2.798070 1.105257 6.509655 7.175725 7.432089 8.659869 9.512632 3.220846 4.636274 4.692399 2.933116 2.277240 3.083001 6.863407 6.981976 7.586710 6.177947 5.106272 6.690612 7.472466 4.860887 3.132465 2.605476 3.823633 0.000000 9.222606 5.653917 2.773319 4.570489 3.328154 5.364402 4.196588 2.208283 6.808005 6.462803 6.604133 4.703507 3.521239 1.106926 6.110655 6.962233 6.862332 8.467663 9.288092 2.465117 4.495627 5.189839 3.903385 2.836945 2.531941 6.660277 7.189364 7.709256 6.973459 6.007498 7.329185 7.530569 4.223861 3.823576 3.823870 4.384054 1.788888 0.000000 9.704313 6.470892 3.534618 5.602013 4.127355 6.027241 4.776918 2.194759 7.829929 6.963761 7.160215 5.048910 2.815650 1.105794 6.390657 7.356909 6.972728 8.818403 9.433177 3.701771 5.806652 6.199814 4.259688 3.808615 2.442702 7.848731 8.270097 8.617078 7.553503 6.262890 7.743391 8.129216 4.425394 2.609845 3.182926 3.828079 1.781308 1.788273 0.000000 5.482031 6.360213 4.907975 6.832457 6.349433 4.840086 3.985011 4.838421 7.141683 7.147346 4.604570 2.567838 5.165783 6.131315 2.164805 3.503936 1.103232 4.280149 4.168812 5.041450 6.807283 7.923230 6.627749 7.084333 3.999570 6.872652 8.186999 7.257900 8.214980 6.980102 7.122895 5.568681 2.226016 5.417860 6.169330 4.558637 7.022335 6.301126 6.342328 0.000000 4.267565 6.435617 5.789959 7.198291 7.081577 4.930843 4.545622 6.118055 6.874421 7.256029 4.244779 3.285569 6.444222 7.488843 2.191280 2.931614 1.105089 3.166386 2.938544 5.883849 7.106373 8.267609 7.398178 7.932208 5.434186 6.539265 7.972941 6.769455 8.305577 7.326355 7.027298 4.978621 3.469927 6.873464 7.329984 5.697944 8.295441 7.589998 7.860560 1.780096 0.000000 4.569075 6.513984 5.728007 7.322787 6.967472 4.988092 4.521757 5.744114 7.251351 7.003079 4.349173 3.232109 5.654253 7.195170 2.197255 3.029462 1.104925 3.306126 2.752070 6.116884 7.485180 8.352118 7.028880 7.861430 5.116121 7.169892 8.327478 7.118543 8.104661 6.848382 6.719501 5.122271 3.360390 5.939890 6.537155 4.771498 7.943239 7.547197 7.434209 1.778951 1.778654 0.000000 3.061420 6.938437 7.160056 8.072104 8.187626 5.568606 5.695446 7.632894 7.168901 7.440363 4.408044 4.700248 7.639685 9.125085 3.292845 3.076098 2.757549 2.183358 1.105255 7.457507 8.140943 9.030178 8.318374 9.181800 7.149846 7.026684 8.257982 6.714927 8.457089 7.625669 6.884180 4.710983 5.224179 8.139352 8.363340 6.690429 9.781394 9.361708 9.559250 3.770791 2.272177 2.549324 0.000000 3.216526 6.516746 6.743951 7.698625 7.651000 5.180902 5.313530 7.048148 7.026079 6.686513 4.087364 4.422560 6.713890 8.588399 3.131516 2.869887 2.903960 2.192326 1.104096 7.291303 8.004572 8.596307 7.552044 8.686588 6.697629 7.140958 8.074782 6.567509 7.732619 6.687412 6.069951 4.416089 4.993482 7.163701 7.350594 5.664203 9.140781 9.025398 8.967896 3.903757 3.099849 2.240405 1.782697 0.000000 2.491132 7.045829 7.871719 8.389879 8.644642 5.886863 6.350521 8.434978 7.178658 7.229322 4.554215 5.632435 8.211691 9.972977 4.263929 3.524749 4.171121 2.143353 1.101345 8.332144 8.617904 9.217372 8.611855 9.712964 8.143580 7.253428 8.194305 6.502729 8.170990 7.472801 6.453016 4.496304 6.346897 8.777758 8.761336 7.173304 10.479186 10.320483 10.465501 5.248295 3.942480 3.771341 1.788585 1.804533 0.000000 C18H26O 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 0 232.1919999999999 AuxInfo=1/0/N:13,14,17,19,9,10,5,4,12,11,8,15,18,3,16,7,6,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,15.3,16.3,17.3,19.1/rA:45O1CCCCC3C3CCCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s3;s2;s2;s6;s7;s8;s8;s12;s11s15;s15;s1s16;s18;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5189136 0.2709599 0.1964020 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= 13861 NPrTT= 69112 LenC2= 12670 LenP2D= 40582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.79D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -775.221719975695 -775.290346806534 -0.068626830839 -775.534725321704 -0.244378515170 -772.818020685768 2.716704635936 -775.323505479618 -2.505484793850 -775.668597464584 -0.345091984966 -775.685163633687 -0.016566169103 -775.688720626042 -0.003556992355 -775.689304618529 -0.000583992487 -775.689311957595 -0.000007339067 -775.689580573790 -0.000268616195 -775.689581250537 -0.000000676747 -775.689581125326 0.000000125211 -775.689581507184 -0.000000381858 -775.689581534251 -0.000000027066 -775.689581537510 -0.000000003259 -775.689581537957 -0.000000000447 -775.689581538038 -0.000000000081 -775.689581538015 0.000000000023 -775.689581538 19 7.714953208401e+02 -4.766925085502e+03 1.736961629692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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= 29403 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470259. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.31D+02 1.10D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.25D+02 1.91D+00. 135 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.10D-01 3.16D-02. 135 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 5.44D-05 5.45D-04. 60 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 3.60D-09 3.13D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.37D-13 4.24D-08. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.71D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 605 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.672 -1.437 211.026 6.641 4.607 135.759 423.075 17.331 384.526 18.043 19.101 231.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4610.900S Tue Jan 9 06:22:19 2018 -18.74261 -9.98305 -9.92289 -9.91533 -9.91461 -9.91136 -9.90748 -9.90680 -9.90544 -9.89890 -9.89809 -9.89706 -9.89431 -9.88886 -9.88853 -9.88346 -9.87992 -9.87937 -9.87769 -0.93745 -0.79189 -0.75340 -0.73529 -0.69578 -0.68911 -0.67494 -0.65861 -0.62236 -0.61306 -0.61184 -0.60696 -0.56273 -0.54198 -0.53333 -0.50552 -0.48824 -0.45704 -0.43487 -0.42910 -0.41578 -0.40791 -0.39736 -0.39360 -0.39119 -0.37818 -0.37550 -0.37489 -0.36979 -0.36424 -0.35334 -0.35216 -0.34828 -0.34183 -0.33740 -0.32839 -0.32706 -0.32116 -0.31656 -0.31582 -0.30795 -0.30165 -0.29741 -0.28898 -0.28686 -0.27820 -0.27410 -0.25745 -0.25531 -0.21781 -0.21014 -0.19262 -0.08260 -0.03455 -0.00490 0.07141 0.07824 0.08053 0.08640 0.09141 0.10003 0.10952 0.11304 0.11790 0.12219 0.12587 0.12931 0.13222 0.13628 0.13813 0.14092 0.14433 0.15086 0.15527 0.15603 0.15898 0.16115 0.17207 0.17661 0.17903 0.18485 0.18972 0.19214 0.19643 0.19825 0.20387 0.20754 0.20898 0.22274 0.22320 0.23005 0.23626 0.23944 0.24446 0.25029 0.25709 0.25881 0.26483 0.27057 0.27441 0.28181 0.28924 0.29209 0.30078 0.30701 0.31520 0.31805 0.32576 0.33268 0.33771 0.34283 0.34491 0.35235 0.35873 0.36382 0.36861 0.38182 0.39115 0.39745 0.40522 0.41140 0.41952 0.42519 0.42599 0.43153 0.43947 0.44530 0.44990 0.45900 0.46459 0.46613 0.47993 0.48374 0.49250 0.49884 0.50740 0.52139 0.53443 0.54451 0.54708 0.55756 0.58000 0.58703 0.60258 0.62084 0.62866 0.64213 0.66344 0.67384 0.69092 0.70271 0.74274 0.75867 0.76669 0.78569 0.80669 0.84589 0.85746 0.86878 0.87926 0.89313 0.92202 0.93029 0.94836 0.96064 0.97133 0.99228 1.00190 1.01392 1.02935 1.03898 1.04129 1.05953 1.06688 1.08095 1.09161 1.09420 1.10516 1.11290 1.11650 1.12807 1.14369 1.14996 1.16024 1.16359 1.16628 1.17610 1.19136 1.20215 1.22063 1.23101 1.24163 1.26955 1.27151 1.30400 1.32963 1.34927 1.38326 1.39110 1.42286 1.46547 1.47734 1.54741 1.68312 22.34216 22.52246 22.55453 22.56965 22.60250 22.61733 22.62143 22.64274 22.64831 22.66280 22.66389 22.67580 22.69941 22.71015 22.73609 22.75522 22.77798 22.83610 41.55237 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.236831 0.172580 -0.143206 -0.470810 -0.525153 0.340721 0.293718 -0.032051 -0.736289 -0.747181 -0.575906 -0.632791 -0.730705 -0.752617 0.360425 0.141448 -0.832606 0.088489 -0.769504 0.210916 0.200059 0.201673 0.211994 0.221379 0.195211 0.221902 0.210591 0.221745 0.214138 0.223427 0.228478 0.274820 0.224530 0.209526 0.210773 0.240723 0.221787 0.212864 0.215953 0.238538 0.227431 0.229882 0.234758 0.228488 0.256679 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 O C C C C C C C C C C C C C C C C C C -0.236831 0.172580 0.067710 -0.069078 -0.091780 0.340721 0.293718 0.163161 -0.082052 -0.081137 -0.301085 -0.408260 -0.069682 -0.102012 0.360425 0.141448 -0.136754 0.088489 -0.049579 0.00000 -1.06479636e+00 -1.10607360e+00 -3.58781299e-03 2.51671864e+02 -1.43680882e+00 2.11025937e+02 6.64080563e+00 4.60726133e+00 1.35758717e+02 -6.4166 -1.7629 -0.0008 -0.0007 0.0003 6.5749 22.2059 36.5671 40.0570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9957 36.4760 39.9480 61.1081 100.1408 126.6417 144.2500 146.9556 197.6647 207.4144 210.8914 219.2320 241.8111 249.5662 253.8072 260.7146 266.5748 279.8626 283.3877 297.7753 313.6915 341.6262 362.9435 384.9660 411.5064 425.6233 442.8656 479.1847 496.3724 508.0241 536.5122 564.4260 589.8591 613.2394 634.9255 676.1346 702.4160 720.0662 763.3368 796.3285 834.1264 879.0603 888.5787 915.1193 924.2978 929.1858 932.7610 945.7857 959.4381 970.8739 977.1557 985.1302 1009.7497 1016.8058 1020.1757 1021.6956 1042.0841 1074.2564 1077.4972 1087.9602 1130.0090 1154.5717 1181.9566 1185.8915 1194.3191 1205.8101 1208.9224 1228.7842 1254.6345 1259.1538 1280.8619 1289.7536 1306.9345 1327.1544 1340.8097 1342.4879 1349.6789 1365.0635 1365.0870 1376.9927 1378.9479 1381.0331 1397.1864 1397.7147 1399.6213 1439.1064 1455.7599 1457.2378 1463.8493 1468.0388 1470.2479 1474.8562 1477.0984 1480.3825 1482.9129 1486.1980 1486.4926 1489.2338 1490.5339 1494.9201 1541.9381 1566.0782 1617.2110 2913.8291 2963.7985 2970.3980 2971.7496 2974.0330 2976.9411 2977.1750 2982.7723 2991.1538 2994.7511 3026.2346 3050.9337 3063.5863 3064.7545 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