Gaussian 09 GINC-KIMIK2072 CBGUSER 000227442 EM64L-G09RevD.01 7-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 348.26569999999975 0 1 AuxInfo=1/0/N:28,27,23,24,25,26,21,20,14,15,19,22,16,12,11,18,7,9,13,8,5,6,17,10,4,2,3,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:46OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s7;s7;s8;s3s13;s11s17;s9;s12;s16s20;s13;s14;s15;s19;s22s25;s23s24;s3;s11;s12;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24854.inp" -scrdir="/scratch/" chk=000227442.chk nprocshared=4 mem=3GB #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 000227442 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 28 28 28 4 10 10 17 28 5 6 7 8 12 9 11 14 15 10 16 13 19 18 29 20 30 17 22 23 31 24 32 21 33 18 34 25 35 21 36 37 26 38 27 39 27 40 26 41 42 43 44 45 46 1.4931 1.4036 1.1984 1.3739 1.4496 1.5286 1.5121 1.5175 1.4129 1.3855 1.4454 1.3777 1.4024 1.4013 1.4849 1.3863 1.4198 1.4302 1.4184 1.0921 1.4076 1.0887 1.4428 1.4268 1.3972 1.0898 1.3975 1.092 1.4062 1.0907 1.3776 1.0836 1.3741 1.0941 1.3965 1.091 1.0897 1.3733 1.0919 1.3989 1.0887 1.3984 1.089 1.4223 1.09 1.0878 1.0886 1.098 1.0939 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 17 1 1 1 5 5 6 4 4 8 4 4 9 4 4 14 5 5 10 6 6 13 1 1 2 6 6 18 5 5 20 9 9 17 7 7 23 7 7 24 8 8 21 3 3 13 11 11 17 9 9 25 12 12 21 16 16 20 13 13 26 14 14 27 15 15 27 19 19 26 22 22 25 23 23 24 3 3 3 44 44 45 1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 10 28 5 6 7 6 7 7 8 12 12 9 11 11 14 15 15 10 16 16 13 19 19 2 8 8 18 29 29 20 30 30 17 22 22 23 31 31 24 32 32 21 33 33 13 18 18 17 34 34 25 35 35 21 36 36 20 37 37 26 38 38 27 39 39 27 40 40 26 41 41 25 42 42 24 43 43 44 45 46 45 46 46 111.6436 117.8769 102.6901 105.5628 107.6187 116.0224 109.9058 113.9714 109.3161 130.0776 120.5716 119.6742 120.6943 119.6314 119.5332 120.4994 119.9514 108.7756 121.5772 129.6212 119.2367 123.0417 117.7198 118.948 107.4112 133.6219 122.0504 121.2691 116.6804 118.0721 121.2746 120.6499 118.4113 120.3269 121.2577 119.8678 120.1669 119.9598 119.9338 119.7734 120.2886 117.8556 120.9397 121.2041 112.412 125.7492 121.8388 118.7578 118.8041 122.4377 121.0631 118.8869 120.0322 121.2147 119.1218 119.6632 120.6869 119.4134 119.8982 120.3896 118.1812 121.4288 120.1833 119.8286 119.9873 120.1428 119.7863 120.0709 120.7268 120.4568 118.8153 119.7525 121.0783 119.1675 119.9198 120.0299 120.0499 101.6875 110.2833 110.2687 111.0296 111.1006 112.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 28 28 17 17 17 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 12 12 4 4 8 8 4 4 11 11 4 4 9 9 4 4 15 15 4 4 14 14 5 5 16 16 5 5 10 10 6 6 19 19 6 6 13 13 6 6 29 29 5 5 30 30 9 9 22 22 9 9 17 17 7 7 31 31 7 7 32 32 8 8 33 33 3 3 13 13 9 9 35 35 12 12 36 36 13 13 38 38 14 14 39 39 15 15 40 40 19 19 41 41 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 4 4 4 10 10 17 17 28 28 28 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 18 18 18 18 25 25 25 25 21 21 21 21 26 26 26 26 27 27 27 27 27 27 27 27 26 26 26 26 5 6 7 2 8 13 18 44 45 46 8 12 8 12 8 12 9 11 9 11 9 11 14 15 14 15 14 15 10 16 10 16 20 30 20 30 13 19 13 19 18 29 18 29 23 31 23 31 24 32 24 32 1 2 1 2 21 33 21 33 17 22 17 22 25 35 25 35 17 34 17 34 21 36 21 36 3 18 3 18 26 38 26 38 27 39 27 39 27 40 27 40 20 37 20 37 11 34 11 34 26 41 26 41 16 37 16 37 25 42 25 42 24 43 24 43 23 43 23 43 22 42 22 42 -4.161 117.8132 -120.1174 -177.9017 3.4684 -178.518 1.4456 179.3505 61.5026 -62.7263 3.3102 -174.5142 -111.2705 70.9052 117.6101 -60.2142 56.4349 -123.6908 169.3729 -10.7528 -61.4496 118.4247 -158.4533 23.0031 90.4384 -88.1052 -41.7561 139.7003 -1.4375 -179.7526 176.6291 -1.686 179.0805 -0.2557 1.4653 -177.8709 176.6045 -3.8975 -3.2712 176.2268 -177.2583 2.641 2.6161 -177.4847 -178.2057 2.6451 0.346 -178.8032 178.2948 -2.4521 -0.2428 179.0104 -1.2005 -179.5442 176.936 -1.4078 0.6499 -179.6324 -177.279 2.4387 1.8653 -178.8648 -177.6594 1.6106 179.0956 -2.4431 -1.3992 177.0621 -0.5118 179.7412 179.5846 -0.1624 -0.2967 179.9134 179.0438 -0.7461 -179.8129 0.2219 0.9243 -179.0409 -0.6645 179.5477 178.5843 -1.2035 -0.1459 -179.8254 179.0051 -0.6744 -0.0612 179.8471 -179.3104 0.5979 0.5297 -179.9239 -179.1873 0.3591 179.0982 -1.1645 -0.9414 178.7959 0.2251 179.8383 -178.2187 1.3944 -0.7152 179.7405 179.0735 -0.4707 -0.549 179.9373 179.2317 -0.2819 -0.1577 -179.9253 179.5213 -0.2463 0.2615 -179.9709 -179.6465 0.1211 0.7758 -179.7012 -178.8436 0.6794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 276 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 18166 LenP2D= 57060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.06D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00517 0.00736 0.00958 0.01033 0.01329 0.01419 0.01460 0.01503 0.01671 0.01690 0.01767 0.01861 0.01939 0.01968 0.01972 0.02024 0.02040 0.02048 0.02070 0.02072 0.02075 0.02086 0.02096 0.02099 0.02106 0.02107 0.02110 0.02113 0.02116 0.02117 0.02129 0.02137 0.02158 0.02175 0.02178 0.02216 0.02262 0.02838 0.04538 0.05124 0.08119 0.09935 0.10600 0.10856 0.14197 0.15383 0.15784 0.15996 0.15998 0.15998 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16047 0.16091 0.16408 0.19330 0.20808 0.21992 0.22001 0.22003 0.22012 0.22426 0.22600 0.22745 0.23515 0.24091 0.24511 0.24661 0.24966 0.25028 0.25129 0.25401 0.25806 0.26662 0.28863 0.30484 0.32164 0.32598 0.33721 0.33916 0.34373 0.34420 0.34539 0.34593 0.34613 0.34702 0.34740 0.34814 0.34844 0.34881 0.34933 0.34964 0.34971 0.35010 0.35095 0.35581 0.35785 0.37305 0.37901 0.38718 0.39038 0.39257 0.40511 0.41613 0.41646 0.41704 0.41741 0.42354 0.43069 0.43740 0.44734 0.45467 0.45641 0.45817 0.45878 0.46487 0.46908 0.47752 0.48299 0.48512 0.49522 0.50075 0.50674 0.97383 RFO step: Lambda=-3.67584607D-07. 1 2 0.00065179 0.00000023 0.00000028 0.00000025 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 R50 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 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 2.88784 2.69413 2.34977 2.64553 2.76834 2.90219 2.90076 2.91324 2.66269 2.65939 2.74539 2.64133 2.67611 2.67640 2.80558 2.66390 2.73764 2.71251 2.69379 2.06604 2.67527 2.06897 2.73053 2.70432 2.66912 2.07092 2.66784 2.06797 2.66821 2.06884 2.64049 2.06592 2.63929 2.06184 2.68423 2.07054 2.06955 2.63861 2.06573 2.67094 2.07070 2.67263 2.07068 2.69701 2.07012 2.07008 2.07047 2.07799 2.09173 2.09205 1.93350 2.05274 1.78324 1.86644 1.89201 2.00405 1.90474 1.99744 1.91694 2.26683 2.09850 2.10415 2.10674 2.07215 2.09074 2.10724 2.08254 1.91502 2.13112 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-0.00012 0.00011 0.00004 0.00006 -0.00001 -0.00014 0.00001 -0.00016 -0.00002 0.00006 0.00002 -0.00005 -0.00009 0.00021 0.00021 0.00012 0.00011 0.00001 0.00001 -0.00021 -0.00020 -0.00014 -0.00010 -0.00007 -0.00003 2.88879 2.69378 2.34984 2.64545 2.76830 2.90218 2.90074 2.91313 2.66260 2.65940 2.74551 2.64130 2.67622 2.67638 2.80594 2.66381 2.73751 2.71253 2.69386 2.06609 2.67535 2.06904 2.73046 2.70429 2.66915 2.07098 2.66784 2.06803 2.66829 2.06892 2.64067 2.06598 2.63938 2.06180 2.68426 2.07055 2.06957 2.63868 2.06577 2.67100 2.07074 2.67272 2.07073 2.69707 2.07017 2.07015 2.07052 2.07801 2.09184 2.09217 1.93330 2.05267 1.78313 1.86640 1.89165 2.00415 1.90508 1.99745 1.91707 2.26663 2.09856 2.10442 2.10653 2.07208 2.09050 2.10745 2.08251 1.91495 2.13105 2.23625 2.08253 2.14939 2.05121 2.13199 1.87248 2.27845 2.13898 2.09084 2.05336 2.06408 2.11358 2.10537 2.08210 2.09779 2.10323 2.10066 2.08763 2.09465 2.09881 2.08756 2.09655 2.05679 2.09715 2.12920 2.00836 2.17129 2.10351 2.08667 2.07611 2.12040 2.11739 2.08252 2.08303 2.11564 2.08433 2.08318 2.09994 2.09584 2.08732 2.10412 2.06532 2.11373 2.09826 2.08908 2.09580 2.10025 2.08845 2.09449 2.10538 2.08797 2.08980 2.09029 2.09870 2.09415 2.08584 2.09868 2.09864 1.83535 1.93938 1.93998 1.91686 1.91678 1.91416 -0.08359 2.02785 -2.09371 -3.09218 0.07157 -3.12223 0.01264 3.13764 1.06464 -1.07233 0.06536 -3.02907 -1.94783 1.24092 2.06564 -1.02879 1.06252 -2.06042 3.02704 -0.09590 -1.03253 2.12772 -2.71662 0.50485 1.63764 -1.42407 -0.63571 2.58576 -0.02656 -3.12510 3.07314 -0.02540 3.11445 -0.00816 0.02421 -3.09840 3.12550 -0.02830 -0.03438 3.09500 -3.13475 0.00960 0.02515 -3.11369 -3.06469 0.10027 -0.00182 -3.12005 3.06849 -0.09790 0.00641 3.12321 -0.02772 3.13856 3.06751 -0.04939 0.00693 3.13812 -3.08314 0.04804 0.02029 -3.13320 -3.10977 0.01993 3.13458 -0.03145 -0.01901 3.09814 -0.00086 3.14122 3.13804 -0.00307 -0.00584 -3.13928 3.11687 -0.01657 3.13914 0.00399 0.00948 -3.12567 -0.00645 3.14130 3.12310 -0.01234 -0.00040 -3.13243 3.11773 -0.01429 -0.00882 3.13111 -3.12549 0.01444 0.01170 3.13895 -3.11928 0.00797 3.13465 -0.00744 -0.01401 3.12708 0.00445 3.13701 -3.11269 0.01987 -0.01234 -3.13965 3.12111 -0.00620 -0.00867 -3.14001 3.12660 -0.00474 -0.00193 -3.13621 3.13006 -0.00422 0.00653 3.14081 -3.13339 0.00089 0.00983 3.14119 -3.12272 0.00865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000027 0.002801 0.000652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.403417e-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 R50 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 28 28 28 4 10 10 17 28 5 6 7 8 12 9 11 14 15 10 16 13 19 18 29 20 30 17 22 23 31 24 32 21 33 18 34 25 35 21 36 37 26 38 27 39 27 40 26 41 42 43 44 45 46 1.5282 1.4257 1.2434 1.4 1.4649 1.5358 1.535 1.5416 1.409 1.4073 1.4528 1.3977 1.4161 1.4163 1.4846 1.4097 1.4487 1.4354 1.4255 1.0933 1.4157 1.0949 1.4449 1.4311 1.4124 1.0959 1.4118 1.0943 1.412 1.0948 1.3973 1.0932 1.3967 1.0911 1.4204 1.0957 1.0952 1.3963 1.0931 1.4134 1.0958 1.4143 1.0958 1.4272 1.0955 1.0954 1.0956 1.0996 1.1069 1.1071 -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 = 0.0|-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 = 0.0001|-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 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 4 17 1 1 1 5 5 6 4 4 8 4 4 9 4 4 14 5 5 10 6 6 13 1 1 2 6 6 18 5 5 20 9 9 17 7 7 23 7 7 24 8 8 21 3 3 13 11 11 17 9 9 25 12 12 21 16 16 20 13 13 26 14 14 27 15 15 27 19 19 26 22 22 25 23 23 24 3 3 3 44 44 45 1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 10 28 5 6 7 6 7 7 8 12 12 9 11 11 14 15 15 10 16 16 13 19 19 2 8 8 18 29 29 20 30 30 17 22 22 23 31 31 24 32 32 21 33 33 13 18 18 17 34 34 25 35 35 21 36 36 20 37 37 26 38 38 27 39 39 27 40 40 26 41 41 25 42 42 24 43 43 44 45 46 45 46 46 110.7815 117.6133 102.1722 106.939 108.404 114.8238 109.1335 114.4448 109.8327 129.88 120.2349 120.5586 120.7073 118.7254 119.7908 120.7359 119.3207 109.7228 122.1041 128.1197 119.3188 123.1497 117.5279 122.1413 107.2738 130.5707 122.5547 119.7935 117.6516 118.2613 121.0953 120.6345 119.2876 120.1858 120.5229 120.3561 119.6094 120.0211 120.2533 119.6131 120.1184 117.8403 120.149 122.0081 115.0813 124.3853 120.5322 119.5536 118.9609 121.4855 121.3194 119.327 119.3389 121.2233 119.4269 119.3483 120.318 120.0939 119.5831 120.5604 118.3397 121.099 120.2238 119.6979 120.0761 120.3328 119.6616 120.0056 120.6266 119.624 119.7475 119.7678 120.2364 119.9932 119.5118 120.2424 120.2445 105.1625 111.1194 111.1532 109.8271 109.8212 109.67 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 28 28 17 17 17 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 12 12 4 4 8 8 4 4 11 11 4 4 9 9 4 4 15 15 4 4 14 14 5 5 16 16 5 5 10 10 6 6 19 19 6 6 13 13 6 6 29 29 5 5 30 30 9 9 22 22 9 9 17 17 7 7 31 31 7 7 32 32 8 8 33 33 3 3 13 13 9 9 35 35 12 12 36 36 13 13 38 38 14 14 39 39 15 15 40 40 19 19 41 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 4 4 4 10 10 17 17 28 28 28 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 18 18 18 18 25 25 25 25 21 21 21 21 26 26 26 26 27 27 27 27 27 27 27 27 26 26 26 5 6 7 2 8 13 18 44 45 46 8 12 8 12 8 12 9 11 9 11 9 11 14 15 14 15 14 15 10 16 10 16 20 30 20 30 13 19 13 19 18 29 18 29 23 31 23 31 24 32 24 32 1 2 1 2 21 33 21 33 17 22 17 22 25 35 25 35 17 34 17 34 21 36 21 36 3 18 3 18 26 38 26 38 27 39 27 39 27 40 27 40 20 37 20 37 11 34 11 34 26 41 26 41 16 37 16 37 25 42 25 42 24 43 24 43 23 43 23 43 22 42 22 -4.7533 116.2212 -119.9136 -177.168 4.0693 -178.8799 0.7381 179.7645 60.9881 -61.4486 3.717 -173.6025 -111.6347 71.0458 118.343 -58.9765 60.8521 -118.0642 173.4173 -5.4991 -59.2124 121.8713 -155.6414 28.8782 93.8318 -81.6486 -36.3967 148.123 -1.5102 -179.0518 176.1091 -1.4325 178.4444 -0.4753 1.3631 -177.5566 179.1038 -1.6068 -1.9587 177.3308 -179.6386 0.5067 1.4254 -178.4293 -175.6132 5.7158 -0.0686 -178.7396 175.8206 -5.5923 0.3192 178.9062 -1.5749 179.8043 175.778 -2.8428 0.3913 179.8096 -176.6668 2.7515 1.1613 -179.5242 -178.1679 1.1466 179.6086 -1.7947 -1.09 177.5067 -0.0383 179.9825 179.8194 -0.1598 -0.3252 -179.8598 178.5996 -0.935 179.8589 0.2249 0.5467 -179.0873 -0.3725 179.974 178.9335 -0.72 -0.0287 -179.4862 178.6369 -0.8207 -0.4747 179.4181 -179.0546 0.8382 0.661 179.8471 -178.7458 0.4403 179.5983 -0.4231 -0.8035 179.1752 0.2491 179.7355 -178.3474 1.139 -0.6991 -179.8894 178.8358 -0.3545 -0.5004 -179.9106 179.1435 -0.2668 -0.1227 -179.7038 179.3327 -0.2483 0.3739 179.955 -179.5185 0.0626 0.5712 179.9829 -178.9146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.26569999999975 AuxInfo=1/0/N:28,27,23,24,25,26,21,20,14,15,19,22,16,12,11,18,7,9,13,8,5,6,17,10,4,2,3,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:46OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s7;s7;s8;s3s13;s11s17;s9;s12;s16s20;s13;s14;s15;s19;s22s25;s23s24;s3;s11;s12;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243806 0.000000 6.280358 7.912952 0.000000 1.493087 3.515327 5.691721 0.000000 2.359814 3.537766 6.537604 1.528612 0.000000 2.393158 4.372804 4.181009 1.512099 2.578999 0.000000 2.429739 4.450842 6.413504 1.517478 2.493782 2.540406 0.000000 2.328615 2.469072 7.340935 2.400338 1.412863 3.465655 3.448216 0.000000 2.925144 4.918361 3.650480 2.557310 3.905832 1.445443 3.150377 4.633349 0.000000 1.403644 1.198382 7.190643 2.396975 2.356180 3.381854 3.433517 1.484891 4.153754 0.000000 3.493675 5.145329 3.709088 2.512205 2.902023 1.377674 3.592957 3.840133 2.440576 4.135407 0.000000 3.724945 4.814551 6.945693 2.642645 1.385543 3.396938 3.206987 2.430478 4.803765 3.672150 3.280061 0.000000 4.265285 6.096673 2.341079 3.853388 5.047465 2.471846 4.451535 5.804197 1.419842 5.391314 2.821229 5.777798 0.000000 3.717994 5.807622 6.206910 2.523411 3.321178 2.975318 1.402430 4.540078 3.482233 4.740245 3.737597 3.550340 4.501589 0.000000 2.739602 4.348773 7.614907 2.534732 3.311588 3.740894 1.401306 3.849780 4.126655 3.574901 4.896738 4.110902 5.491934 2.427512 0.000000 3.683552 3.202058 8.385276 3.725075 2.443206 4.714427 4.667015 1.386290 5.952745 2.598487 4.831082 2.843738 7.048057 5.654881 4.981032 0.000000 4.968207 6.673741 1.373906 4.323970 5.177804 2.812595 5.109974 6.002423 2.459029 5.883756 2.406219 5.649340 1.442755 5.013638 6.330781 7.084395 0.000000 4.680183 6.280003 2.448852 3.831714 4.316245 2.446215 4.788761 5.187901 2.846115 5.376615 1.418443 4.585096 2.464997 4.719041 6.105331 6.120125 1.377579 0.000000 2.853549 4.769694 4.779043 2.977270 4.482274 2.527637 3.155862 5.019851 1.430159 4.208761 3.766091 5.548755 2.439337 3.699190 3.672774 6.400662 3.755662 4.274860 0.000000 4.685054 5.217683 8.045035 3.874183 2.395121 4.658634 4.483146 2.766834 6.087403 4.232214 4.390160 1.407599 7.029746 4.888838 5.178276 2.435644 6.789111 5.614323 6.826581 0.000000 4.672861 4.572823 8.690960 4.292411 2.783511 5.192820 5.078865 2.391879 6.568517 3.825796 5.044452 2.443185 7.577790 5.784779 5.547066 1.406247 7.419610 6.290486 7.186129 1.396538 0.000000 5.224575 6.973195 2.707484 5.025631 6.339358 3.783537 5.425305 7.023929 2.469341 6.417021 4.248027 7.135852 1.426828 5.439702 6.279087 8.309803 2.500741 3.765489 2.805960 8.411263 8.925441 0.000000 4.826051 6.830378 7.265798 3.809258 4.529683 4.331723 2.422964 5.671941 4.628848 5.835931 5.105229 4.632998 5.573889 1.397233 2.797887 6.714365 6.175015 5.994109 4.576109 5.857999 6.781015 6.306625 0.000000 4.121999 5.646254 8.496800 3.817347 4.523910 4.888139 2.423043 5.138709 5.129532 4.939554 6.004235 5.075846 6.397825 2.798858 1.397516 6.160499 7.282213 7.134323 4.553895 6.102798 6.581630 7.040657 2.421506 0.000000 4.119808 5.819461 4.945353 4.350490 5.855757 3.778206 4.393799 6.349434 2.441631 5.426268 4.881571 6.906079 2.800908 4.767830 4.749120 7.725024 4.243225 5.094949 1.374114 8.195120 8.549132 2.418132 5.425154 5.407407 0.000000 5.171725 6.861551 4.080645 5.224133 6.674660 4.283613 5.404129 7.255599 2.838779 6.436345 5.085118 7.613978 2.429832 5.550272 5.976718 8.603788 3.752751 4.894301 2.430714 8.915943 9.349106 1.373252 6.242089 6.621880 1.422314 0.000000 4.989739 6.764607 8.345570 4.316077 5.024772 5.128553 2.798968 5.923308 5.342386 5.920053 6.092543 5.296224 6.436241 2.423742 2.423041 6.934395 7.217897 7.089451 4.949000 6.402492 7.135715 7.056263 1.398885 1.398361 5.719701 6.746513 0.000000 7.278089 8.787641 1.449605 6.583949 7.176779 5.100235 7.393433 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2.461402 4.499387 4.264605 1.535014 2.587333 0.000000 2.489880 4.587507 6.581221 1.541622 2.507435 2.586772 0.000000 2.343873 2.480252 7.384820 2.410875 1.409035 3.482214 3.472328 0.000000 3.051712 5.150350 3.735601 2.595093 3.935674 1.452797 3.196043 4.699769 0.000000 1.425674 1.243443 7.286606 2.431851 2.366744 3.437895 3.495015 1.484647 4.284381 0.000000 3.534404 5.184781 3.754422 2.549739 2.902557 1.397732 3.678048 3.809539 2.452786 4.133318 0.000000 3.771402 4.860329 6.997461 2.666567 1.407286 3.410555 3.214002 2.441888 4.817777 3.698594 3.301796 0.000000 4.393576 6.310160 2.400560 3.916692 5.087508 2.504098 4.545958 5.864387 1.448695 5.512092 2.834511 5.803122 0.000000 3.781535 5.954596 6.351644 2.559562 3.377671 2.999205 1.416134 4.597480 3.441098 4.817050 3.847833 3.609404 4.524500 0.000000 2.836242 4.507336 7.869243 2.571819 3.277275 3.838983 1.416290 3.834183 4.291380 3.642779 4.995100 4.038979 5.701532 2.444513 0.000000 3.716581 3.168247 8.425714 3.760482 2.466539 4.752783 4.705489 1.409675 6.039265 2.602930 4.813453 2.867094 7.122724 5.735811 4.950380 0.000000 5.073915 6.809643 1.399954 4.401875 5.221298 2.867059 5.236022 6.034160 2.496914 5.958553 2.439125 5.692320 1.444933 5.116804 6.530893 7.123384 0.000000 4.732208 6.321756 2.474220 3.879623 4.322827 2.475882 4.893487 5.159373 2.864113 5.379646 1.425494 4.607027 2.468123 4.843777 6.242427 6.095534 1.397288 0.000000 3.036306 5.125880 4.865461 3.020737 4.540155 2.540006 3.166549 5.150690 1.435397 4.426878 3.788749 5.575828 2.466018 3.569750 3.862285 6.555986 3.789673 4.297814 0.000000 4.733810 5.235370 8.077110 3.906351 2.423075 4.681313 4.496991 2.787431 6.119140 4.256370 4.398997 1.415690 7.061503 4.956522 5.093712 2.456846 6.822852 5.617124 6.886185 0.000000 4.718650 4.553560 8.726248 4.335251 2.818463 5.232543 5.113412 2.416584 6.637719 3.840342 5.044056 2.471152 7.638442 5.872157 5.486120 1.411958 7.459539 6.280415 7.306074 1.420432 0.000000 5.369950 7.239066 2.765442 5.091266 6.388313 3.815857 5.515250 7.107497 2.496291 6.570674 4.265545 7.162775 1.431062 5.431815 6.517333 8.410131 2.497231 3.773433 2.831994 8.449437 9.003083 0.000000 4.916777 7.001829 7.472002 3.861757 4.574100 4.389383 2.454001 5.724840 4.646763 5.929058 5.234384 4.654259 5.658209 1.412439 2.823543 6.776546 6.328692 6.153491 4.505547 5.879921 6.832320 6.367742 0.000000 4.231565 5.820934 8.795112 3.868609 4.501111 4.998650 2.452286 5.133078 5.303663 5.021814 6.125709 4.996290 6.633364 2.821097 1.411762 6.128051 7.515117 7.303422 4.736171 5.998477 6.506153 7.311193 2.442809 0.000000 4.314663 6.219232 5.034239 4.417204 5.935799 3.813450 4.432930 6.506937 2.468840 5.672598 4.920629 6.951581 2.832525 4.652050 4.981697 7.910016 4.277268 5.129006 1.396652 8.273901 8.694255 2.442398 5.361975 5.645229 0.000000 5.344389 7.206696 4.161588 5.294156 6.743926 4.322139 5.473290 7.383275 2.869862 6.643752 5.119807 7.653794 2.455506 5.486712 6.223351 8.755220 3.775224 4.923273 2.453255 8.979099 9.467813 1.396293 6.241054 6.892561 1.427197 0.000000 5.103038 6.950974 8.627117 4.378984 5.040236 5.227514 2.839591 5.953510 5.459156 6.019188 6.231396 5.261063 6.622360 2.450004 2.451529 6.950940 7.435227 7.272250 5.020295 6.350777 7.117945 7.252536 1.413401 1.414293 5.824542 6.908121 0.000000 7.370241 8.855444 1.464941 6.662286 7.193166 5.162194 7.543205 7.963349 4.946545 8.061305 4.296736 7.389655 3.746810 7.271558 8.890755 8.829900 2.450933 2.871788 6.194813 8.303560 8.971783 4.229685 8.414879 9.845047 6.473422 5.625474 9.640229 0.000000 3.789604 5.137849 4.629819 2.749982 2.479756 2.160451 3.915696 3.363603 3.450403 4.055324 1.093299 2.561251 3.927384 4.142993 5.166125 4.123054 3.412451 2.161923 4.691020 3.466612 4.146816 5.358334 5.499228 6.305391 5.908744 6.194151 6.450566 4.919827 0.000000 4.331649 5.760807 6.726142 2.967261 2.184183 3.450904 3.182570 3.440343 4.758084 4.548454 3.274857 1.094851 5.633167 3.122451 4.174556 3.961652 5.478455 4.441283 5.567798 2.186888 3.463289 6.963431 4.079563 4.932736 6.882506 7.499217 4.896509 7.100956 2.656827 0.000000 4.143091 6.353342 5.489245 2.752920 3.512208 2.654216 2.177142 4.846108 3.115809 5.170317 3.205434 3.579071 3.936201 1.095882 3.437109 5.960148 4.314265 4.014979 3.624299 4.960936 5.993186 4.929338 2.178255 3.916796 4.664770 5.234972 3.442310 6.321703 3.568248 2.915285 0.000000 2.461437 3.671632 8.274335 2.772420 3.337333 4.152321 2.176035 3.470835 4.624985 3.015042 5.318441 4.315657 6.072677 3.435671 1.094320 4.539127 6.918587 6.607043 4.124068 5.199445 5.301788 6.881072 3.917748 2.177396 5.236242 6.537926 3.442821 9.297335 5.443854 4.702230 4.340142 0.000000 4.217462 3.001590 9.144573 4.583181 3.451953 5.564469 5.547970 2.176230 6.756547 2.884958 5.668088 3.961526 7.834076 6.680200 5.631205 1.094785 7.871455 6.893856 7.179668 3.461436 2.197917 9.066413 7.699375 6.811304 8.483039 9.355348 7.761368 9.549530 5.031661 5.055990 6.955094 5.042468 0.000000 5.608898 7.001132 2.767913 4.726054 4.890107 3.447386 5.771358 5.681000 3.956750 6.078401 2.176329 4.944615 3.470028 5.664909 7.132081 6.421569 2.177897 1.093240 5.390686 5.760301 6.440445 4.671350 6.948053 8.186744 6.200417 5.905309 8.113459 2.567030 2.462278 4.759805 4.776409 7.493318 7.211109 0.000000 2.437941 4.515461 5.849374 2.654272 4.155825 2.777119 2.571742 4.653291 2.187460 3.844470 4.159794 5.276608 3.458797 3.288080 2.951690 6.056244 4.676348 4.952473 1.091080 6.538260 6.870626 3.922596 4.132470 3.865765 2.152765 3.437272 4.381386 7.119144 4.887698 5.372409 3.658357 3.109006 6.638274 6.025700 0.000000 5.774335 6.324871 8.599484 4.824658 3.417493 5.488126 5.264953 3.883018 6.918335 5.350558 5.062981 2.174603 7.770487 5.497980 5.883058 3.443167 7.415718 6.157985 7.745529 1.095685 2.178011 9.168362 6.290956 6.632929 9.116603 9.763511 6.819566 8.697873 4.081092 2.511982 5.422104 6.095115 4.363146 6.163096 7.440821 0.000000 5.750849 5.315012 9.646315 5.429356 3.913467 6.300524 6.175454 3.416899 7.710695 4.763347 6.025357 3.455641 8.673880 6.903890 6.474792 2.178006 8.421311 7.193157 8.392676 2.180127 1.095160 10.049049 7.802598 7.428661 9.778076 10.541308 8.043851 9.791003 5.072277 4.357931 7.019496 6.249108 2.541453 7.246684 7.948547 2.498117 0.000000 6.371252 8.161611 2.377157 6.048366 7.260979 4.676723 6.520724 7.991386 3.475225 7.510196 4.879264 7.949483 2.174412 6.342449 7.574198 9.244996 2.698699 4.090902 3.924948 9.201839 9.784536 1.093136 7.256791 8.350364 3.443277 2.172865 8.215565 3.757424 5.948794 7.703772 5.730738 7.956168 9.901490 4.807988 5.015520 9.866700 10.804042 0.000000 5.889858 8.026877 7.591382 4.732573 5.399731 5.026046 3.443773 6.638724 5.200019 6.922010 5.708044 5.295018 6.001229 2.174681 3.919275 7.650801 6.575036 6.453404 5.158038 6.499102 7.578539 6.630904 1.095766 3.437950 5.871318 6.573237 2.179616 8.471923 5.989096 4.542828 2.503641 5.013437 8.618758 7.174744 4.955599 6.769976 8.518762 7.415159 0.000000 4.853011 6.124066 9.795682 4.743415 5.289548 5.954213 3.442239 5.713414 6.220355 5.499865 7.114071 5.822606 7.574254 3.916828 2.173671 6.606181 8.513526 8.318487 5.515728 6.688082 7.048546 8.183335 3.437334 1.095756 6.328768 7.646610 2.179653 10.875071 7.266897 5.857383 5.012475 2.503187 7.166098 9.211345 4.558990 7.326408 7.900580 9.240788 4.346100 0.000000 4.758497 6.518021 6.099978 5.044992 6.571154 4.696747 4.860109 7.050819 3.457051 6.094938 5.897917 7.638552 3.927920 5.146675 5.119334 8.452269 5.372565 6.199405 2.159450 8.944385 9.304952 3.431558 5.649395 5.619079 1.095461 2.188245 5.874883 7.548090 6.838959 7.602526 5.345644 5.300918 8.962624 7.277609 2.472818 9.812207 10.383221 4.347671 6.190928 6.144545 0.000000 6.340746 8.119058 4.799995 6.361348 7.825876 5.417576 6.463458 8.437785 3.965247 7.633816 6.188521 8.741182 3.450393 6.431925 7.122634 9.813241 4.660504 5.896397 3.441112 10.071506 10.552610 2.165663 7.060209 7.689443 2.190883 1.095441 7.667882 6.233485 7.269522 8.567173 6.203399 7.425268 10.382969 6.829356 4.334254 10.852655 11.625889 2.512572 7.325118 8.379468 2.518363 0.000000 6.164568 7.946538 9.524940 5.474469 6.091482 6.292543 3.935230 6.985290 6.454004 7.057624 7.273763 6.221754 7.555958 3.443533 3.444563 7.921618 8.386431 8.268111 5.945118 7.241565 8.029578 8.089135 2.181299 2.182125 6.611039 7.671048 1.095646 10.542169 7.488197 5.801392 4.348197 4.348344 8.714498 9.093516 5.323543 7.623186 8.905735 9.022481 2.514380 2.514132 6.556215 8.343976 0.000000 8.321377 9.803579 2.048878 7.664382 8.263174 6.144184 8.494134 9.022704 5.768330 9.053470 5.362380 8.477886 4.448775 8.175907 9.825362 9.905791 3.326459 3.942959 6.912054 9.401382 10.067515 4.620313 9.258843 10.740215 7.002174 5.981019 10.492115 1.099624 6.016327 8.163455 7.222660 10.242159 10.603916 3.660987 7.896696 9.782313 10.881102 3.910950 9.255775 11.765026 8.038845 6.419982 11.358466 0.000000 7.236427 8.467771 2.130677 6.646167 7.026491 5.206139 7.710540 7.639175 5.164590 7.753915 4.221025 7.256140 4.108084 7.612310 9.032174 8.398545 2.770554 2.860786 6.458174 8.039192 8.570322 4.739815 8.851731 10.096341 6.850283 6.108255 10.022776 1.106894 4.710771 7.111588 6.714107 9.330066 9.039183 2.366514 7.314357 8.462343 9.329114 4.373966 9.014468 11.101795 7.925689 6.771080 10.980902 1.805567 0.000000 7.550655 9.132968 2.131228 6.643438 7.053508 5.206417 7.423802 7.952067 5.179360 8.231178 4.218358 7.046076 4.122054 6.999999 8.817666 8.760487 2.774406 2.858118 6.488549 7.931775 8.735387 4.763337 8.084623 9.698694 6.886818 6.140505 9.379967 1.107066 4.706479 6.633632 5.977633 9.315917 9.562359 2.358609 7.353721 8.204239 9.527974 4.395611 8.045345 10.761990 7.969826 6.806642 10.245717 1.805642 1.809906 0.000000 0.2403443 0.1470466 0.1207329 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= 306 307 307 307 307 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 18071 LenP2D= 56581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.19D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 306 306 307 307 307 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1187.17725542475 -1187.19678089270 -0.019525467946 -1187.40136385109 -0.204582958391 -1186.83785541998 0.563508431112 -1187.53416666896 -0.696311248983 -1187.56799035854 -0.033823689578 -1187.57490259004 -0.006912231502 -1187.57550878359 -0.000606193547 -1187.57554256236 -0.000033778771 -1187.57555125189 -0.000008689533 -1187.57566879804 -0.000117546148 -1187.57569105596 -0.000022257923 -1187.57568899985 0.000002056110 -1187.57569124571 -0.000002245859 -1187.57569133105 -0.000000085343 -1187.57569133208 -0.000000001030 -1187.57569133229 -0.000000000211 -1187.57569133236 -0.000000000068 -1187.57569133230 0.000000000067 -1187.57569133 19 1.182961024964e+03 -7.762942442415e+03 2.894061544592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. 1.13037015e-01 5.83817005e-01 -2.39311488e+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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004648954 -0.005303446 0.000110210 -0.023161795 0.018526532 0.069147177 0.010331183 0.000666983 0.000039259 -0.002737131 0.002210559 0.001994536 0.004402815 -0.001703402 0.013766079 -0.001252394 -0.004417108 0.001183448 0.003108586 0.001997463 -0.000247241 0.013220237 -0.009456957 -0.000429066 -0.009875242 -0.003901366 0.001821315 0.010162488 -0.007957576 -0.051617134 -0.000573530 0.009967816 -0.009264447 0.000542245 -0.000442128 -0.010205535 0.003297364 0.005246923 -0.003547205 0.002437446 0.003941953 -0.004275380 -0.005752566 0.002164675 0.007188755 -0.010221735 0.008200490 0.004140900 0.006977301 -0.013649950 0.009881302 -0.006086913 0.004906679 -0.002497508 -0.018330116 0.001473344 -0.003676898 0.001710346 -0.001956925 -0.013459444 -0.009285892 0.008127535 0.006681181 0.007664777 0.013582951 -0.011253461 0.003216874 -0.002775454 -0.008403519 -0.005425435 -0.004671266 0.005452189 0.010242241 -0.008868775 0.007738283 -0.001314936 -0.011506377 0.009584590 -0.001923556 -0.010259251 -0.003925426 0.011198368 -0.006081467 0.005281380 -0.002134388 -0.001322962 0.000563246 0.001463145 -0.001814996 -0.003419749 0.002906436 0.002748943 -0.001445383 -0.000007251 0.000095209 0.001092204 -0.001181740 0.000696977 0.002667819 0.002148144 0.005046790 -0.003925117 0.004211146 -0.000289090 -0.000036926 -0.001286867 0.000871739 -0.002805828 -0.002926853 0.002202579 -0.001049084 0.000583067 0.000226680 0.000033656 0.001894691 -0.001596267 -0.004176992 -0.002482838 -0.002913332 0.002545271 -0.001739728 -0.002647481 0.002389901 0.004802352 -0.001746654 0.001716109 -0.000737621 -0.004694294 -0.001536526 0.001653210 0.006453025 -0.005091586 -0.002324245 0.008329435 -0.000307165 -0.002060646 0.002291242 -0.008422193 0.069147177 0.009666048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1187.58960516967 -1187.58966626610 -0.000061096431 -1187.58966636030 -0.000000094202 -1187.58966670361 -0.000000343312 -1187.58995238644 -0.000285682829 -1187.58996245552 -0.000010069080 -1187.58995518304 0.000007272481 -1187.58996433585 -0.000009152816 -1187.58996491208 -0.000000576229 -1187.58996492340 -0.000000011317 -1187.58996492381 -0.000000000414 -1187.58996492395 -0.000000000138 -1187.58996492403 -0.000000000079 -1187.58996492 13 1.181642027860e+03 -7.699191230308e+03 2.862921983251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.126353 0.129249 0.131143 0.135618 0.138037 0.145464 0.147280 0.148009 0.150716 0.156373 0.161368 0.163673 0.169436 0.174729 0.179037 0.187923 0.197263 0.202295 0.208116 0.211251 0.215986 0.221101 0.223931 0.224614 0.233188 0.238447 0.241588 0.244152 0.254584 0.256411 0.258855 0.263580 0.268516 0.274120 0.278207 0.279416 0.288551 0.291399 0.300561 0.305420 0.309426 0.313067 0.316646 0.319077 0.323985 0.328299 0.335271 0.338920 0.343145 0.347079 0.349794 0.352668 0.353859 0.356775 0.358575 0.364774 0.370783 0.373657 0.376382 0.380867 0.389941 0.392854 0.395651 0.400775 0.403982 0.411027 0.417449 0.421306 0.422585 0.424444 0.429939 0.434151 0.439608 0.441855 0.449874 0.453503 0.455439 0.457597 0.471299 0.478997 0.481953 0.489104 0.497510 0.504963 0.518912 0.523684 0.529563 0.533735 0.545178 0.555038 0.565378 0.578239 0.586543 0.592954 0.603573 0.604842 0.609954 0.616227 0.621333 0.623972 0.628210 0.640525 0.646717 0.658298 0.662965 0.667839 0.690059 0.702118 0.703657 0.712359 0.724041 0.731939 0.742157 0.761510 0.771776 0.789927 0.800687 0.806301 0.806998 0.826496 0.841889 0.857159 0.873204 0.885125 0.904250 0.907154 0.921928 0.923853 0.930828 0.939508 0.945841 0.957808 0.964527 0.970329 0.989830 1.000429 1.003053 1.014953 1.028647 1.038828 1.043567 1.055823 1.058815 1.070884 1.087102 1.093786 1.115989 1.120679 1.146057 1.162642 1.172669 1.184575 1.197692 1.203779 1.223729 1.228503 1.264738 1.276286 1.298375 1.308558 1.332477 1.358713 1.384331 1.404186 1.423371 1.470264 1.484937 1.518885 1.546022 1.703682 1.800535 1.843911 22.255461 22.376987 22.381800 22.480806 22.492842 22.505870 22.546741 22.556793 22.566887 22.581957 22.588629 22.606505 22.624587 22.652398 22.667367 22.679136 22.686405 22.698996 22.723134 22.740217 22.751663 22.771349 22.789756 22.799300 22.814970 41.547064 41.555685 41.589302 29.116246 29.115055 29.116877 15.955397 15.957326 15.954955 15.958226 15.951174 15.951000 15.955821 15.954516 15.953983 15.956066 15.953998 15.953644 15.952935 15.952612 15.953414 15.955488 15.955511 15.956186 15.954239 15.953621 15.954253 15.955351 15.955111 15.954112 15.953231 2.436754 2.538887 2.686034 1.588852 1.512192 1.507205 1.532126 1.645074 1.682545 1.649130 1.629306 1.608533 1.644522 1.660411 1.662374 1.762838 1.617048 1.507921 1.509645 1.528387 1.464411 1.552085 1.681618 1.366094 1.281314 1.211394 1.504449 1.449200 1.424125 1.432681 1.418440 1.366729 1.169508 1.254062 1.353512 1.281748 1.448571 1.353917 1.466828 1.406173 1.244918 1.491614 1.879393 1.437516 1.340259 1.087128 1.456127 1.227609 1.448081 1.274015 1.345743 1.827399 1.522258 1.528829 1.259323 1.843357 1.481904 1.774773 1.451348 1.910984 1.261167 1.673853 1.358819 1.463041 1.919360 1.257095 1.555696 1.492409 1.770095 1.543489 1.424611 1.382521 1.506782 1.457930 1.691980 1.959300 1.940850 1.867028 2.039443 1.234733 1.183346 1.682138 1.431749 1.336477 1.657979 1.383408 1.329224 1.274072 1.224021 1.563220 1.186616 1.386806 1.235426 1.415016 1.668325 1.645073 1.337318 1.494985 1.199772 1.737693 1.607918 1.451239 1.569695 1.872547 1.349200 1.419427 1.234173 1.214020 1.536282 1.225614 1.436958 1.200960 1.248117 1.350019 1.407851 1.313084 1.404010 1.255924 1.598350 1.496150 1.434387 1.574796 1.572731 1.410137 1.718625 1.490199 2.168614 1.692159 1.956543 1.395112 1.635178 1.476490 1.696804 1.818440 1.527027 1.734689 1.769280 1.754838 1.996979 1.679044 1.711544 1.914569 1.656977 1.770079 1.809903 1.659144 1.750178 1.745558 1.693437 1.781967 1.720427 1.978010 1.566204 1.824676 1.967913 1.636447 2.265504 1.948191 1.986964 2.023721 1.939747 1.964243 2.035291 2.261157 1.840093 1.972687 2.136142 1.820671 2.200511 2.078968 2.025570 1.835616 2.083607 1.903571 2.009719 2.124199 2.366613 2.191754 2.034157 1.980296 2.053687 2.183618 2.296920 2.965637 2.325651 2.323481 2.153730 2.675753 2.412323 2.612644 1.999688 2.424071 2.530782 2.324378 2.046599 2.574109 2.763271 2.739885 2.536541 2.615319 2.661270 2.343083 2.464780 2.221137 2.581004 2.659353 2.532439 2.514138 2.659670 2.532473 2.626815 2.646516 2.827655 2.866404 2.790496 2.876198 2.854428 2.838113 2.850348 2.923626 2.841032 2.802203 2.919942 2.928976 2.824559 2.783564 2.972054 2.843221 2.538347 3.041719 2.697641 2.890926 2.861283 2.855466 2.861284 2.670642 2.729468 2.849654 2.938521 2.698613 2.729451 2.643831 2.996011 2.908808 3.110159 3.013949 2.775847 3.055978 2.905599 3.057769 2.890085 3.590391 2.889644 2.922332 3.046478 2.942938 2.970091 5.147000 5.384397 5.501341 57.410415 57.408003 57.405931 57.406430 57.404949 57.390743 57.406516 57.406215 57.402374 57.404606 57.399677 57.410084 57.414140 57.395955 57.398908 57.403267 57.399566 57.398015 57.405232 57.388076 57.405545 57.388513 57.391147 57.395641 57.380780 105.844341 105.841500 105.839706 1.181642027860D+03 PT7966.200S Sun Jan 7 20:44:05 2018 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 O O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272828 -0.169188 -0.256396 -0.147960 0.311159 0.448866 0.443945 0.035749 0.205680 0.072095 -0.442674 -0.390495 0.162300 -0.408271 -0.388414 -0.386152 0.149142 -0.468520 -0.319534 -0.235761 -0.222505 -0.395635 -0.238512 -0.230358 -0.297552 -0.233514 -0.247375 -0.532692 0.253300 0.266771 0.254516 0.270140 0.269276 0.247188 0.291967 0.236394 0.239186 0.274864 0.229766 0.231533 0.230584 0.232675 0.232113 0.244665 0.226697 0.223769 0.00000 -9.97165 -9.95861 -9.94026 -9.93413 -9.93211 -9.93104 -9.92959 -9.92845 -9.92539 -9.92031 -9.92009 -9.91749 -9.91256 -9.91141 -9.91081 -9.91051 -9.91006 -9.90928 -9.90826 -9.90248 -9.90152 -9.90036 -9.89691 -0.99785 -0.97882 -0.93549 -0.80768 -0.79729 -0.78356 -0.75081 -0.73294 -0.71335 -0.70269 -0.69110 -0.67930 -0.67531 -0.65976 -0.65142 -0.61996 -0.59182 -0.56943 -0.56305 -0.55422 -0.55318 -0.54141 -0.52196 -0.51663 -0.48012 -0.47691 -0.47370 -0.45991 -0.44814 -0.44455 -0.43375 -0.43047 -0.42123 -0.41396 -0.40912 -0.40479 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S 1.13249 0.85911 0.95266 0.94414 1.16702 1.17859 1.03750 0.36053 0.36712 0.26133 1.13254 0.85912 0.97967 0.85144 1.15247 1.12999 1.08951 0.39480 0.38676 0.22799 1.13231 0.85937 0.94375 0.89890 1.08380 1.12908 1.22066 0.29813 0.30232 0.39232 1.17447 0.81347 0.72707 0.75002 0.91046 0.91658 0.68779 0.06644 0.06326 0.02156 1.17436 0.81363 0.74953 0.46747 0.84438 0.81209 0.93751 -0.02811 0.05353 -0.11426 1.17431 0.81379 0.74506 0.40616 0.86535 0.88456 0.85363 -0.23617 -0.05357 0.13991 1.17439 0.81384 0.74923 0.44062 0.84476 0.85900 0.88210 0.01523 -0.13270 -0.08845 1.17429 0.81379 0.74828 0.49475 0.87888 0.85473 0.89768 0.03845 0.08245 -0.03184 1.17434 0.81368 0.74918 0.50882 0.90420 0.86748 0.83182 -0.20514 0.03894 0.09494 1.17460 0.81379 0.80036 0.24816 0.77280 0.76764 0.91290 0.16738 0.18213 0.08518 1.17436 0.81390 0.74858 0.59451 0.93284 0.86813 0.81990 0.13359 0.12227 0.20981 1.17435 0.81397 0.75109 0.55514 0.85882 0.83348 0.93181 0.12636 0.16181 0.16801 1.17430 0.81376 0.74875 0.48154 0.92447 0.86320 0.83432 -0.18318 0.02312 0.12821 1.17437 0.81399 0.75014 0.56817 0.84379 0.90341 0.87238 0.20511 0.09351 0.17747 1.17437 0.81400 0.75014 0.56411 0.82333 0.89796 0.89670 0.18781 0.05864 0.22181 1.17439 0.81397 0.75417 0.57340 0.84888 0.81414 0.94329 0.15719 0.17785 0.11810 1.17445 0.81376 0.77293 0.36911 0.78666 0.89077 0.85277 0.04465 0.03918 0.12710 1.17427 0.81408 0.74013 0.54757 0.90523 0.89228 0.85483 0.06911 0.20282 0.25026 1.17436 0.81390 0.75495 0.56103 0.96102 0.84770 0.81112 0.13618 0.12638 0.15216 1.17444 0.81410 0.75770 0.53540 0.84238 0.81134 0.94059 0.08752 0.13981 0.12588 1.17442 0.81415 0.75566 0.54145 0.86513 0.82951 0.90827 0.17741 0.19590 -0.04041 1.17436 0.81398 0.75163 0.56155 0.94026 0.86216 0.81447 0.16910 0.14067 0.17571 1.17441 0.81412 0.75484 0.53379 0.82829 0.89338 0.88367 0.14638 0.03348 0.17223 1.17442 0.81412 0.75499 0.53225 0.83243 0.89963 0.87181 0.19824 0.07207 0.07156 1.17440 0.81407 0.75317 0.54501 0.91533 0.86911 0.82282 -0.02926 0.19875 0.21884 1.17441 0.81413 0.75359 0.54170 0.92608 0.86289 0.81786 0.07409 0.10277 0.16484 1.17442 0.81415 0.75525 0.54307 0.82296 0.91253 0.86636 0.13640 0.15250 0.06803 1.17435 0.81431 0.74880 0.68742 0.96877 0.78786 0.87821 0.22519 0.10249 0.14409 0.51689 0.23305 0.51415 0.22381 0.51491 0.23066 0.51382 0.22370 0.51086 0.21955 0.51571 0.24213 0.51646 0.20070 0.51492 0.25151 0.51460 0.24885 0.51318 0.21283 0.51599 0.25694 0.51569 0.25665 0.51617 0.25562 0.51622 0.25473 0.51570 0.25492 0.51280 0.24084 0.51128 0.26292 0.51161 0.26624 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 O O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.260487 -0.204316 -0.260659 -0.131105 0.289866 0.406967 0.441974 0.048551 0.221736 0.075042 -0.417895 -0.374824 0.191500 -0.402335 -0.388865 -0.375389 0.128642 -0.450575 -0.338800 -0.229145 -0.221487 -0.403897 -0.234591 -0.221534 -0.282255 -0.232353 -0.245674 -0.531478 0.250056 0.262038 0.254424 0.262480 0.269598 0.242159 0.282841 0.233573 0.236547 0.273989 0.227064 0.227662 0.228212 0.229050 0.229379 0.246359 0.225807 0.222149 0.00000 1.86748344e-01 4.60214776e-01 -2.51688257e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4747 1.1697 -6.3973 6.5206 -143.0932 -141.1199 -165.5987 5.1583 3.8929 -13.6505 6.8441 8.8173 -15.6614 5.1583 3.8929 -13.6505 3.3484 28.3533 -54.7695 -11.2047 78.2197 -26.7556 24.9123 -2.5864 -18.3236 -15.6254 -6779.9910 -3695.0255 -2066.9555 -81.7395 -76.4084 100.3400 144.2106 94.7286 60.3768 -1510.7461 -1504.1113 -885.4340 -203.3109 -40.4767 -6.1375 0 -1187.5899649 7.072E-9 5.509E-5 5.0884159,6.5554827,-11.6438986,3.8350479,2.8942589,-10.1487921 C01 [X(C25H18O3)] 0.1867483 0.4602148 -2.5168826 @ -0.000108338 0.000012016 0.000206813 -0.000085194 0.000046001 0.000075947 0.000008023 -0.000053320 0.000041389 -0.000028661 0.000040740 -0.000280336 -0.000006972 0.000073734 0.000053417 0.000015507 -0.000010618 0.000012164 0.000011783 -0.000034830 0.000183979 -0.000107851 0.000069000 -0.000090450 0.000078932 0.000028254 -0.000007513 0.000258038 -0.000131696 -0.000050433 -0.000034520 -0.000031240 -0.000000376 0.000038373 -0.000025554 0.000044161 -0.000107716 -0.000022409 0.000012945 -0.000019273 0.000011564 -0.000035630 -0.000012583 -0.000013273 -0.000049458 0.000092127 -0.000060811 0.000026074 0.000168979 0.000007315 -0.000008862 -0.000069495 -0.000019180 -0.000002294 -0.000039358 -0.000008484 0.000007572 -0.000038948 0.000030103 -0.000022779 -0.000010629 0.000008001 -0.000048519 0.000014168 0.000035189 -0.000040530 0.000014300 0.000015619 -0.000012884 0.000018016 0.000018858 0.000011362 0.000002039 -0.000001838 -0.000006587 0.000013503 -0.000010407 0.000011485 -0.000018315 -0.000014504 -0.000011445 0.000016745 -0.000027622 0.000008902 -0.000012238 0.000029224 0.000007319 -0.000009573 -0.000014023 -0.000031567 0.000020226 -0.000000121 -0.000017568 -0.000011935 0.000030477 0.000015059 -0.000037459 0.000024601 -0.000001923 -0.000016918 0.000014315 -0.000017880 0.000003622 0.000022627 -0.000016169 0.000017947 -0.000010723 -0.000011821 -0.000003980 0.000017830 0.000033312 0.000006832 0.000019196 -0.000010656 0.000006945 0.000002574 -0.000012700 -0.000015579 -0.000004660 0.000016857 0.000019292 -0.000016266 0.000011857 0.000002318 -0.000027626 0.000020564 -0.000006814 -0.000018494 0.000004892 0.000007827 -0.000013749 0.000004325 -0.000015949 0.000028375 0.000018348 -0.000017246 -0.000014167 -0.000040363 348.26569999999975 AuxInfo=1/0/N:28,27,23,24,25,26,21,20,14,15,19,22,16,12,11,18,7,9,13,8,5,6,17,10,4,2,3,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:46OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s7;s7;s8;s3s13;s11s17;s9;s12;s16s20;s13;s14;s15;s19;s22s25;s23s24;s3;s11;s12;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000227442 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C25H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.26569999999975 0 1 AuxInfo=1/0/N:28,27,23,24,25,26,21,20,14,15,19,22,16,12,11,18,7,9,13,8,5,6,17,10,4,2,3,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:46OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s7;s7;s8;s3s13;s11s17;s9;s12;s16s20;s13;s14;s15;s19;s22s25;s23s24;s3;s11;s12;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25642.inp" -scrdir="/scratch/" chk=000227442-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227442 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000345 0.000075 0.070912 0.021712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.111866e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2467.0373069491 316 744 316 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 46 46 46 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 0 348.26569999999975 AuxInfo=1/0/N:28,27,23,24,25,26,21,20,14,15,19,22,16,12,11,18,7,9,13,8,5,6,17,10,4,2,3,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:46OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s7;s7;s8;s3s13;s11s17;s9;s12;s16s20;s13;s14;s15;s19;s22s25;s23s24;s3;s11;s12;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337719 0.000000 6.417844 8.068894 0.000000 1.528179 3.615047 5.799580 0.000000 2.384035 3.581010 6.597705 1.535770 0.000000 2.461401 4.499387 4.264605 1.535014 2.587332 0.000000 2.489879 4.587507 6.581221 1.541622 2.507434 2.586772 0.000000 2.343873 2.480253 7.384820 2.410875 1.409035 3.482213 3.472328 0.000000 3.051712 5.150349 3.735601 2.595093 3.935674 1.452797 3.196043 4.699769 0.000000 1.425674 1.243444 7.286605 2.431850 2.366744 3.437895 3.495014 1.484648 4.284380 0.000000 3.534404 5.184781 3.754422 2.549739 2.902557 1.397732 3.678048 3.809539 2.452786 4.133317 0.000000 3.771402 4.860330 6.997461 2.666567 1.407286 3.410555 3.214002 2.441887 4.817777 3.698593 3.301796 0.000000 4.393576 6.310160 2.400559 3.916693 5.087508 2.504099 4.545958 5.864387 1.448696 5.512092 2.834511 5.803122 0.000000 3.781535 5.954596 6.351644 2.559562 3.377670 2.999204 1.416134 4.597480 3.441099 4.817049 3.847833 3.609404 4.524501 0.000000 2.836242 4.507336 7.869243 2.571818 3.277274 3.838982 1.416290 3.834182 4.291379 3.642778 4.995099 4.038979 5.701532 2.444513 0.000000 3.716581 3.168247 8.425713 3.760482 2.466540 4.752783 4.705489 1.409675 6.039265 2.602930 4.813453 2.867094 7.122724 5.735810 4.950380 0.000000 5.073915 6.809643 1.399954 4.401876 5.221298 2.867059 5.236022 6.034160 2.496914 5.958553 2.439126 5.692320 1.444932 5.116805 6.530893 7.123384 0.000000 4.732208 6.321755 2.474220 3.879623 4.322826 2.475882 4.893487 5.159372 2.864113 5.379645 1.425494 4.607027 2.468122 4.843777 6.242427 6.095534 1.397289 0.000000 3.036307 5.125880 4.865461 3.020738 4.540155 2.540006 3.166549 5.150690 1.435397 4.426878 3.788749 5.575828 2.466019 3.569750 3.862285 6.555986 3.789672 4.297815 0.000000 4.733810 5.235371 8.077109 3.906352 2.423075 4.681313 4.496991 2.787431 6.119141 4.256370 4.398998 1.415690 7.061504 4.956522 5.093711 2.456846 6.822853 5.617124 6.886186 0.000000 4.718650 4.553559 8.726247 4.335250 2.818463 5.232542 5.113412 2.416583 6.637718 3.840342 5.044056 2.471151 7.638442 5.872156 5.486119 1.411958 7.459539 6.280414 7.306073 1.420432 0.000000 5.369950 7.239066 2.765443 5.091266 6.388313 3.815857 5.515250 7.107497 2.496291 6.570674 4.265545 7.162775 1.431063 5.431816 6.517333 8.410131 2.497231 3.773434 2.831994 8.449437 9.003083 0.000000 4.916776 7.001829 7.472002 3.861757 4.574099 4.389382 2.454000 5.724839 4.646763 5.929057 5.234384 4.654259 5.658209 1.412439 2.823543 6.776546 6.328692 6.153490 4.505547 5.879921 6.832319 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3.458798 3.288081 2.951690 6.056244 4.676348 4.952473 1.091080 6.538260 6.870626 3.922595 4.132470 3.865765 2.152765 3.437272 4.381387 7.119144 4.887698 5.372409 3.658357 3.109006 6.638274 6.025699 0.000000 5.774335 6.324871 8.599484 4.824658 3.417492 5.488126 5.264953 3.883017 6.918335 5.350557 5.062981 2.174603 7.770487 5.497980 5.883057 3.443167 7.415719 6.157985 7.745529 1.095684 2.178011 9.168363 6.290956 6.632929 9.116603 9.763512 6.819565 8.697874 4.081092 2.511982 5.422104 6.095115 4.363146 6.163096 7.440821 0.000000 5.750849 5.315012 9.646315 5.429356 3.913468 6.300524 6.175454 3.416899 7.710695 4.763347 6.025357 3.455641 8.673880 6.903890 6.474792 2.178006 8.421311 7.193157 8.392676 2.180127 1.095160 10.049049 7.802598 7.428661 9.778076 10.541309 8.043851 9.791004 5.072277 4.357931 7.019497 6.249108 2.541453 7.246684 7.948547 2.498117 0.000000 6.371251 8.161611 2.377157 6.048366 7.260978 4.676723 6.520724 7.991385 3.475225 7.510195 4.879264 7.949483 2.174411 6.342449 7.574198 9.244996 2.698698 4.090902 3.924947 9.201838 9.784535 1.093135 7.256790 8.350363 3.443276 2.172864 8.215565 3.757423 5.948794 7.703772 5.730738 7.956168 9.901489 4.807987 5.015520 9.866700 10.804042 0.000000 5.889857 8.026877 7.591381 4.732572 5.399730 5.026046 3.443773 6.638724 5.200019 6.922009 5.708043 5.295018 6.001229 2.174680 3.919275 7.650801 6.575035 6.453404 5.158037 6.499102 7.578538 6.630903 1.095766 3.437949 5.871317 6.573237 2.179615 8.471923 5.989096 4.542828 2.503640 5.013436 8.618758 7.174744 4.955599 6.769976 8.518762 7.415158 0.000000 4.853010 6.124066 9.795682 4.743414 5.289548 5.954213 3.442239 5.713413 6.220355 5.499864 7.114071 5.822605 7.574254 3.916827 2.173671 6.606181 8.513525 8.318486 5.515728 6.688082 7.048545 8.183335 3.437334 1.095756 6.328767 7.646610 2.179653 10.875071 7.266896 5.857383 5.012475 2.503186 7.166098 9.211344 4.558990 7.326407 7.900580 9.240788 4.346100 0.000000 4.758496 6.518021 6.099978 5.044991 6.571154 4.696747 4.860109 7.050819 3.457051 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8.905734 9.022481 2.514380 2.514132 6.556214 8.343975 0.000000 8.321377 9.803579 2.048878 7.664382 8.263174 6.144184 8.494134 9.022703 5.768329 9.053470 5.362379 8.477886 4.448775 8.175907 9.825362 9.905791 3.326459 3.942959 6.912054 9.401382 10.067514 4.620314 9.258843 10.740215 7.002174 5.981019 10.492115 1.099623 6.016326 8.163455 7.222660 10.242158 10.603915 3.660987 7.896695 9.782313 10.881102 3.910950 9.255775 11.765025 8.038845 6.419982 11.358465 0.000000 7.236427 8.467770 2.130678 6.646168 7.026491 5.206139 7.710540 7.639175 5.164590 7.753914 4.221025 7.256140 4.108084 7.612310 9.032174 8.398545 2.770554 2.860786 6.458174 8.039192 8.570321 4.739816 8.851731 10.096340 6.850283 6.108256 10.022776 1.106895 4.710771 7.111588 6.714107 9.330066 9.039182 2.366515 7.314357 8.462343 9.329114 4.373967 9.014468 11.101795 7.925689 6.771081 10.980902 1.805568 0.000000 7.550655 9.132967 2.131228 6.643438 7.053507 5.206417 7.423802 7.952067 5.179360 8.231177 4.218358 7.046076 4.122053 6.999999 8.817665 8.760487 2.774406 2.858118 6.488549 7.931775 8.735387 4.763337 8.084623 9.698693 6.886817 6.140505 9.379966 1.107066 4.706479 6.633632 5.977633 9.315916 9.562359 2.358609 7.353721 8.204240 9.527974 4.395610 8.045344 10.761989 7.969826 6.806642 10.245716 1.805642 1.809906 0.000000 C25H18O3 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 0 348.26569999999975 AuxInfo=1/0/N:28,27,23,24,25,26,21,20,14,15,19,22,16,12,11,18,7,9,13,8,5,6,17,10,4,2,3,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:46OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s1s2s8;s6;s5;s9;s7;s7;s8;s3s13;s11s17;s9;s12;s16s20;s13;s14;s15;s19;s22s25;s23s24;s3;s11;s12;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2403443 0.1470466 0.1207329 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= 20910 NPrTT= 108522 LenC2= 18071 LenP2D= 56581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.19D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 305 306 307 307 307 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1187.20976255363 -1187.16761958459 0.042142969040 -1187.39188941765 -0.224269833061 -1187.42746436569 -0.035574948037 -1187.57091631788 -0.143451952189 -1187.58584447519 -0.014928157315 -1187.58886069378 -0.003016218591 -1187.58966794464 -0.000807250856 -1187.58973174922 -0.000063804585 -1187.58973611535 -0.000004366126 -1187.58987987649 -0.000143761140 -1187.58989620484 -0.000016328350 -1187.58989304065 0.000003164188 -1187.58989660099 -0.000003560333 -1187.58989673784 -0.000000136850 -1187.58989674226 -0.000000004424 -1187.58989674239 -0.000000000127 -1187.58989674244 -0.000000000055 -1187.58989674243 0.000000000010 -1187.58989674 19 1.181642431073e+03 -7.699192060981e+03 2.862922426216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 402653184 MDV= 402447475 LenX= 402447475 LenY= 402347178 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652404 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= 760000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 6.47D+02 1.42D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.94D+02 2.54D+00. 138 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 8.05D-01 7.17D-02. 138 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 5.94D-04 1.77D-03. 112 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 1.45D-07 2.93D-05. 23 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.87D-11 3.11D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 7.43D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 690 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.591 -16.081 292.605 10.188 25.073 232.138 566.239 -40.164 563.277 50.735 85.441 513.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12470.400S Sun Jan 7 21:36:28 2018 -18.80241 -18.79896 -18.75752 -10.02531 -9.99310 -9.97165 -9.95860 -9.94025 -9.93412 -9.93211 -9.93104 -9.92958 -9.92845 -9.92538 -9.92031 -9.92009 -9.91748 -9.91255 -9.91141 -9.91081 -9.91051 -9.91005 -9.90929 -9.90825 -9.90247 -9.90151 -9.90035 -9.89690 -0.99785 -0.97882 -0.93549 -0.80767 -0.79729 -0.78355 -0.75081 -0.73294 -0.71335 -0.70269 -0.69110 -0.67930 -0.67531 -0.65975 -0.65142 -0.61996 -0.59181 -0.56943 -0.56304 -0.55422 -0.55318 -0.54141 -0.52196 -0.51663 -0.48011 -0.47690 -0.47370 -0.45991 -0.44814 -0.44454 -0.43375 -0.43047 -0.42122 -0.41396 -0.40912 -0.40479 -0.40058 -0.39812 -0.38340 -0.38104 -0.37792 -0.37591 -0.37024 -0.36756 -0.36086 -0.35385 -0.34999 -0.34032 -0.33847 -0.33046 -0.32318 -0.31742 -0.31265 -0.30530 -0.30428 -0.30039 -0.29658 -0.28211 -0.28190 -0.25646 -0.24922 -0.24540 -0.23416 -0.22861 -0.22638 -0.22277 -0.22030 -0.18583 -0.09045 -0.06904 -0.06420 -0.04728 -0.04212 -0.03741 -0.00981 -0.00072 0.03543 0.04448 0.06024 0.07979 0.08365 0.08468 0.09224 0.09814 0.10174 0.11130 0.11688 0.12392 0.12635 0.12924 0.13115 0.13563 0.13803 0.14546 0.14728 0.14801 0.15072 0.15637 0.16139 0.16367 0.16944 0.17474 0.17905 0.18793 0.19727 0.20231 0.20811 0.21127 0.21599 0.22115 0.22396 0.22465 0.23322 0.23846 0.24160 0.24416 0.25457 0.25640 0.25888 0.26363 0.26853 0.27411 0.27821 0.27943 0.28856 0.29140 0.30058 0.30544 0.30944 0.31308 0.31665 0.31909 0.32400 0.32829 0.33528 0.33891 0.34315 0.34709 0.34978 0.35268 0.35387 0.35679 0.35859 0.36479 0.37079 0.37365 0.37637 0.38088 0.38995 0.39285 0.39567 0.40076 0.40400 0.41103 0.41746 0.42129 0.42258 0.42445 0.42994 0.43414 0.43961 0.44185 0.44988 0.45350 0.45546 0.45760 0.47131 0.47900 0.48196 0.48911 0.49753 0.50498 0.51893 0.52372 0.52957 0.53375 0.54518 0.55504 0.56539 0.57825 0.58654 0.59297 0.60357 0.60485 0.60996 0.61624 0.62134 0.62399 0.62825 0.64052 0.64673 0.65829 0.66297 0.66785 0.69009 0.70212 0.70366 0.71236 0.72406 0.73194 0.74216 0.76147 0.77177 0.78988 0.80068 0.80631 0.80700 0.82652 0.84187 0.85717 0.87321 0.88511 0.90427 0.90715 0.92194 0.92385 0.93083 0.93951 0.94585 0.95781 0.96454 0.97032 0.98982 1.00041 1.00309 1.01494 1.02864 1.03886 1.04359 1.05584 1.05881 1.07087 1.08709 1.09383 1.11599 1.12068 1.14607 1.16264 1.17267 1.18458 1.19769 1.20379 1.22373 1.22852 1.26477 1.27635 1.29839 1.30856 1.33250 1.35873 1.38431 1.40417 1.42337 1.47029 1.48493 1.51888 1.54601 1.70370 1.80054 1.84390 22.25547 22.37699 22.38180 22.48081 22.49284 22.50588 22.54674 22.55680 22.56689 22.58196 22.58864 22.60651 22.62459 22.65240 22.66737 22.67914 22.68641 22.69900 22.72314 22.74022 22.75167 22.77135 22.78976 22.79931 22.81498 41.54706 41.55569 41.58930 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 O O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.260550 -0.204329 -0.260634 -0.130804 0.289734 0.407106 0.441978 0.048659 0.222032 0.074970 -0.418161 -0.374779 0.191747 -0.402260 -0.389018 -0.375294 0.128486 -0.450621 -0.338970 -0.229209 -0.221409 -0.404184 -0.234769 -0.221531 -0.282241 -0.232333 -0.245624 -0.531476 0.250098 0.261952 0.254402 0.262570 0.269593 0.242134 0.282875 0.233593 0.236520 0.274108 0.227124 0.227639 0.228172 0.229033 0.229350 0.246350 0.225810 0.222159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C C C C C C C C C C C C C C C -0.260550 -0.204329 -0.260634 -0.130804 0.289734 0.407106 0.441978 0.048659 0.222032 0.074970 -0.168063 -0.112827 0.191747 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5641 37.3513 46.4815 49.0624 64.2894 68.4633 90.6983 130.2237 140.0189 145.4377 167.4499 185.7573 206.2523 215.9752 237.0905 248.9900 261.5390 276.1503 294.5312 318.6812 358.3080 393.8734 401.4047 417.6724 423.6702 463.0174 469.7609 478.1692 500.0863 510.7156 521.1226 558.4203 572.1346 602.0821 609.3998 616.8557 641.2766 647.3151 663.5105 666.9686 699.7593 701.4169 704.7985 752.7101 766.2317 770.3792 780.6321 786.9867 788.0113 798.1797 816.9891 852.2543 856.4109 863.0989 885.2053 894.6834 919.7836 932.4314 944.0947 951.4558 970.1036 973.2358 982.5153 989.6570 993.8490 998.3373 998.5926 1001.0832 1018.8057 1028.0353 1034.5293 1052.8291 1075.2727 1084.0645 1099.7954 1113.4439 1146.7863 1156.7869 1168.2550 1172.6407 1173.5185 1183.3340 1189.5607 1194.0724 1206.0060 1228.4223 1240.6765 1253.5067 1277.8569 1283.9751 1316.3145 1366.7961 1378.0134 1382.9663 1401.0970 1418.5731 1434.2397 1434.3749 1443.7233 1449.3121 1458.6569 1459.1384 1466.9073 1475.0078 1477.6670 1521.3259 1587.8778 1590.1992 1597.3451 1603.6442 1608.1752 1616.8132 1629.3533 1694.9946 2964.4195 3054.2957 3123.8868 3128.2833 3131.7319 3132.1822 3133.6659 3144.1402 3146.3144 3151.0113 3151.2473 3156.8703 3157.1464 3168.7425 3170.5046 3171.1072 3175.7208 3191.6347 4.8943 5.8202 3.7465 5.4419 6.5494 4.9533 3.4416 3.9870 4.5642 4.2257 6.1057 3.9613 4.7193 4.9180 1.2280 6.2401 4.9845 4.8229 7.1330 6.1533 4.3763 5.0818 2.8691 3.3109 3.1373 5.8378 3.4367 4.3088 5.1329 5.6188 7.1760 6.7456 5.8238 4.5494 5.5689 5.3984 3.3750 5.9666 5.0481 4.7952 5.7465 6.1519 1.8238 2.4955 3.6359 2.2284 1.6608 4.0258 1.8157 3.1063 1.6267 4.2470 1.5196 3.3303 1.7785 1.5055 2.5249 1.6102 1.8484 5.9480 1.4150 1.3958 1.4164 5.5391 5.8098 1.3356 1.3491 1.3365 2.8590 2.2162 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