Gaussian 09 GINC-KIMIK2132 CBGUSER 000075386 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,8,6,7,13,14,17,18,4,5,11,12,15,16,9,10,19,20,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:46OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s17;s18;s21;s21;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28859.inp" -scrdir="/scratch/" chk=000075386.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075386 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 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 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 21 22 22 22 19 45 20 46 4 5 9 10 6 23 24 7 25 26 8 27 28 8 29 30 31 32 11 13 12 14 15 33 16 34 17 35 18 36 19 21 20 22 19 37 20 38 39 40 41 42 43 44 1.3623 0.9726 1.3623 0.9726 1.5708 1.5719 1.5518 1.5562 1.5298 1.0928 1.101 1.5336 1.1005 1.0933 1.5203 1.0953 1.0963 1.5202 1.0964 1.0962 1.0971 1.0958 1.3935 1.3933 1.393 1.3928 1.3949 1.0841 1.3949 1.0843 1.395 1.0829 1.3948 1.083 1.3949 1.4931 1.3949 1.4929 1.395 1.0867 1.3951 1.0868 1.095 1.0952 1.095 1.0954 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 4 4 4 5 5 9 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 3 3 11 3 3 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 15 15 15 39 39 40 16 16 16 42 42 43 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 21 21 21 22 22 22 22 22 22 45 46 5 9 10 9 10 10 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 11 13 13 12 14 14 15 33 33 16 34 34 17 35 35 18 36 36 19 21 21 20 22 22 19 37 37 20 38 38 15 17 17 16 18 18 39 40 41 40 41 41 42 43 44 43 44 44 109.0558 109.0613 105.0553 109.9603 112.2301 114.7261 107.3697 107.5683 113.877 114.3424 108.23 108.1202 107.5211 104.0995 115.0369 108.8292 113.7021 107.0725 106.0321 105.5684 110.9565 110.9872 109.1912 109.9815 109.0213 106.5835 112.3465 109.3773 109.7243 109.3657 109.3446 106.511 111.1879 109.5425 109.8879 109.4337 109.8451 106.8432 119.9523 119.8489 120.1988 119.911 119.8106 120.2784 119.9061 121.6275 118.4565 119.8605 121.6006 118.5292 119.9027 123.4154 116.6462 119.8654 123.4507 116.6487 119.9976 119.2984 120.704 120.0009 119.2993 120.6998 119.9983 119.258 120.7418 120.0036 119.2603 120.7341 120.7696 119.2337 119.9966 120.7745 119.2343 119.9912 110.2883 112.0619 110.3089 107.4834 109.1384 107.4501 112.0546 110.306 110.3021 107.4557 107.4725 109.1398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 D130 45 45 46 46 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 11 11 21 21 11 11 11 19 19 19 12 12 22 22 12 12 12 20 20 20 13 13 37 37 14 14 38 38 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 19 19 19 19 20 20 20 20 15 17 16 18 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 11 13 11 13 11 13 12 14 12 14 12 14 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 15 33 15 33 17 35 17 35 16 34 16 34 18 36 18 36 19 21 19 21 20 22 20 22 19 37 19 37 20 38 20 38 1 17 1 17 39 40 41 39 40 41 2 18 2 18 42 43 44 42 43 44 1 15 1 15 2 16 2 16 -179.9951 -0.0854 -179.9999 -0.0788 -55.5885 179.4119 63.9118 68.3651 -56.6345 -172.1346 -171.9418 63.0586 -52.4415 52.6906 -67.4171 175.2353 -68.1767 171.7157 54.3681 172.336 52.2283 -65.1193 -147.5251 32.4927 -29.3939 150.6239 89.9827 -89.9995 -31.1001 148.9194 -146.052 33.9674 89.979 -90.0015 59.54 -63.0647 179.7287 -172.2063 65.189 -52.0177 -60.3611 177.0342 59.8275 -53.8304 -175.4736 68.03 67.2401 -54.4032 -170.8996 179.5968 57.9536 -58.5428 -55.2144 65.8661 -177.045 67.9712 -170.9483 -53.8594 -175.5041 -54.4235 62.6654 52.535 -68.6094 174.3905 174.1848 53.0405 -63.9597 -69.5413 169.3144 52.3142 -179.9866 -1.1525 -0.0044 178.8297 179.9905 2.2406 0.0083 -177.7416 -179.9884 -1.1326 -0.0079 178.8478 179.9949 2.2287 0.0144 -177.7517 0.0037 -179.9133 -178.8671 1.2159 0.0113 -179.9139 -178.8794 1.1954 -0.0115 -179.5181 177.8872 -1.6194 -0.0243 -179.5135 177.8904 -1.5988 179.9022 -0.0069 -0.182 179.9089 -119.4462 0.2519 119.922 60.6374 -179.6644 -59.9944 179.8993 -0.0212 -0.1766 179.9029 0.1522 119.8226 -119.5368 -179.7724 -60.102 60.5386 -179.8997 0.0108 -0.4005 179.51 -179.894 0.0277 -0.4124 179.5093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 276 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= 16290 NPrTT= 82344 LenC2= 14561 LenP2D= 46254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.84D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00380 0.00564 0.00709 0.00818 0.00860 0.01055 0.01522 0.01612 0.01626 0.01641 0.01822 0.02053 0.02071 0.02154 0.02156 0.02157 0.02160 0.02161 0.02162 0.02162 0.02168 0.02171 0.02175 0.02180 0.02186 0.02190 0.02327 0.02566 0.03792 0.03942 0.04276 0.04789 0.04845 0.04908 0.05275 0.05483 0.05860 0.06409 0.07107 0.07191 0.07205 0.07209 0.07321 0.07872 0.08006 0.08057 0.08216 0.08298 0.08449 0.08698 0.09157 0.12036 0.12158 0.14002 0.15232 0.15831 0.15980 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16039 0.16111 0.16146 0.16266 0.16459 0.17924 0.20817 0.21300 0.22390 0.22882 0.23712 0.23964 0.24477 0.24745 0.24963 0.25000 0.25032 0.25314 0.25678 0.27415 0.27764 0.28787 0.29265 0.29598 0.29716 0.30257 0.32862 0.33125 0.33356 0.33630 0.33704 0.34006 0.34094 0.34105 0.34167 0.34206 0.34211 0.34235 0.34237 0.34241 0.34242 0.34267 0.34302 0.34526 0.34805 0.35151 0.35193 0.35486 0.35707 0.35927 0.36639 0.40507 0.42500 0.42669 0.43106 0.43764 0.46261 0.46386 0.46491 0.46629 0.46893 0.47595 0.48356 0.51576 0.52494 0.52852 0.52934 RFO step: Lambda=-1.56215546D-07. 1 2 3 0.00181230 0.00000144 0.00000000 0.00000075 0.00000009 0.00000009 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 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 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 D125 D126 D127 D128 D129 D130 2.66908 1.86930 2.67010 1.86926 2.95521 2.96651 2.93870 2.93950 2.91928 2.09033 2.09560 2.92836 2.09527 2.09206 2.92100 2.09371 2.09300 2.92127 2.09386 2.09101 2.09797 2.09241 2.68193 2.68089 2.68081 2.68192 2.67489 2.06962 2.67627 2.06874 2.66279 2.06961 2.66155 2.07024 2.67936 2.86250 2.67876 2.86254 2.67036 2.07586 2.67113 2.07607 2.08953 2.08532 2.08948 2.08514 2.08954 2.08956 1.92818 1.92699 1.85963 1.92482 1.95017 1.97237 1.87897 1.87862 1.97132 1.93246 1.89075 1.92326 1.88080 1.86087 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1.92707 1.85962 1.92525 1.94989 1.97241 1.87894 1.87846 1.97135 1.93256 1.89065 1.92344 1.88069 1.86074 1.99831 1.86348 1.92552 1.89675 1.92769 1.84432 1.93075 1.91712 1.91015 1.91504 1.92328 1.86642 1.94998 1.90384 1.92502 1.92348 1.89617 1.86342 1.92922 1.90460 1.92902 1.91117 1.92278 1.86585 2.15242 2.08548 2.04342 2.15413 2.08034 2.04850 2.14973 2.09098 2.04247 2.14546 2.09487 2.04284 2.11864 2.09365 2.07067 2.11607 2.09067 2.07619 2.05411 2.13159 2.09748 2.05499 2.13095 2.09724 2.09203 2.09323 2.09789 2.09167 2.09352 2.09797 2.03598 2.13891 2.10828 2.03618 2.13734 2.10965 1.94023 1.93911 1.93979 1.89477 1.85326 1.89381 1.93827 1.94006 1.94032 1.89408 1.89457 1.85371 -3.13933 -0.00295 -3.13643 -0.00044 -0.98620 3.13027 1.09567 1.16073 -1.00598 -3.04058 -3.03381 1.08267 -0.95194 0.93512 -1.16483 3.12240 -1.18201 3.00122 1.00526 3.02920 0.92925 -1.06671 -2.31781 0.89134 -0.23822 2.97094 1.83403 -1.24000 0.11411 -3.05091 -1.92182 1.19635 2.23011 -0.93491 1.04970 -1.06698 -3.11111 -3.06178 1.10472 -0.93941 -1.03792 3.12858 1.08446 -0.94178 -3.07270 1.16914 1.13960 -0.99132 -3.03266 -3.12791 1.02436 -1.01699 -0.98191 1.12085 -3.11527 1.13600 -3.04443 -0.99736 -3.09653 -0.99377 1.05329 0.92813 -1.17071 3.06514 3.04772 0.94889 -1.09845 -1.19949 2.98487 0.93753 -3.09086 0.04705 -0.01531 3.12259 3.09570 -0.02271 0.01750 -3.10090 3.11453 -0.03398 -0.00404 3.13064 -3.11164 0.05450 0.00794 -3.10911 0.00178 -3.13797 -3.13622 0.00721 -0.00318 3.13782 -3.13805 0.00295 -0.00642 -3.13883 3.11228 -0.02013 -0.00457 -3.13819 3.11268 -0.02095 -3.13658 0.01013 0.00321 -3.13326 -2.11459 -0.00239 2.10829 1.02889 3.14109 -1.03142 -3.14032 0.00677 0.00185 -3.13424 -0.00133 2.10931 -2.11277 3.13966 -1.03288 1.02822 3.13907 -0.00795 -0.01173 3.12444 -3.13883 -0.00306 -0.00522 3.13055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000016 0.007386 0.001812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.815890e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 21 22 22 22 19 45 20 46 4 5 9 10 6 23 24 7 25 26 8 27 28 8 29 30 31 32 11 13 12 14 15 33 16 34 17 35 18 36 19 21 20 22 19 37 20 38 39 40 41 42 43 44 1.4124 0.9892 1.413 0.9892 1.5638 1.5698 1.5551 1.5555 1.5448 1.1062 1.1089 1.5496 1.1088 1.1071 1.5457 1.1079 1.1076 1.5459 1.108 1.1065 1.1102 1.1073 1.4192 1.4187 1.4186 1.4192 1.4155 1.0952 1.4162 1.0947 1.4091 1.0952 1.4084 1.0955 1.4179 1.5148 1.4175 1.5148 1.4131 1.0985 1.4135 1.0986 1.1057 1.1035 1.1057 1.1034 1.1057 1.1057 -DE/DX = 0.0|-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 = -0.0001|-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 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 19 20 4 4 4 5 5 9 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 3 3 11 3 3 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 15 15 15 39 39 40 16 16 16 42 42 43 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 21 21 21 22 22 22 22 22 22 45 46 5 9 10 9 10 10 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 11 13 13 12 14 14 15 33 33 16 34 34 17 35 35 18 36 36 19 21 21 20 22 22 19 37 37 20 38 38 15 17 17 16 18 18 39 40 41 40 41 41 42 43 44 43 44 44 110.4766 110.4082 106.549 110.2839 111.7367 113.0088 107.6571 107.6372 112.9482 110.7217 108.3319 110.1944 107.7619 106.6197 114.5037 106.7731 110.3172 108.6731 110.4429 105.6747 110.6256 109.8349 109.4489 109.7208 110.2022 106.9358 111.7254 109.0792 110.3035 110.2049 108.6405 106.7655 110.5366 109.1296 110.528 109.4989 110.1627 106.905 123.3354 119.4716 117.0882 123.4322 119.1823 117.3726 123.1642 119.8051 117.0303 122.9223 120.0255 117.0513 121.3855 119.9513 118.65 121.243 119.7762 118.9661 117.6925 122.1316 120.1758 117.7443 122.0941 120.1616 119.8622 119.9348 120.2008 119.8384 119.9576 120.2024 116.6525 122.5485 120.7984 116.6656 122.4565 120.8771 111.168 111.1048 111.1393 108.5593 106.1854 108.508 111.0559 111.1594 111.1691 108.5237 108.55 106.21 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 45 45 46 46 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 11 11 21 21 11 11 11 19 19 19 12 12 22 22 12 12 12 20 20 20 13 13 37 37 14 14 38 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 19 19 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 19 19 19 19 20 20 20 15 17 16 18 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 11 13 11 13 11 13 12 14 12 14 12 14 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 15 33 15 33 17 35 17 35 16 34 16 34 18 36 18 36 19 21 19 21 20 22 20 22 19 37 19 37 20 38 20 38 1 17 1 17 39 40 41 39 40 41 2 18 2 18 42 43 44 42 43 44 1 15 1 15 2 16 2 -179.8448 -0.1417 -179.6728 0.0068 -56.4985 179.378 62.7949 66.4949 -57.6286 -174.2116 -173.8287 62.0478 -54.5353 53.569 -66.7541 178.8841 -67.7025 171.9744 57.6125 173.5712 53.2481 -61.1137 -132.737 51.0959 -13.6024 170.2304 105.1354 -71.0317 6.4381 -174.9017 -110.2228 68.4374 127.6613 -53.6784 60.1457 -61.1229 -178.2384 -175.4421 63.2893 -53.8262 -59.4766 179.2548 62.1393 -53.9488 -176.0364 67.0009 65.3136 -56.7739 -173.7366 -179.198 58.7145 -58.2482 -56.2623 64.2161 -178.4916 65.0739 -174.4477 -57.1554 -177.4332 -56.9548 60.3376 53.171 -67.0865 175.6142 174.6096 54.3521 -62.9471 -68.741 171.0015 53.7023 -177.1195 2.6512 -0.8673 178.9033 177.4048 -1.2564 1.0012 -177.66 178.4394 -1.937 -0.2434 179.3802 -178.2722 3.1324 0.4687 -178.1266 0.0878 -179.8069 -179.6887 0.4166 -0.1828 179.7867 -179.8169 0.1526 -0.3698 -179.8395 178.3083 -1.1614 -0.265 -179.8207 178.3415 -1.2142 -179.7008 0.5906 0.196 -179.5125 -121.0932 -0.0747 120.859 59.0147 180.0332 -59.0332 -179.9152 0.3997 0.1146 -179.5704 -0.0896 120.8443 -121.0634 179.8792 -59.1869 58.9053 179.8512 -0.4578 -0.6805 179.0105 -179.8516 -0.1852 -0.2969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:21,22,8,6,7,13,14,17,18,4,5,11,12,15,16,9,10,19,20,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:46OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s17;s18;s21;s21;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.198400 0.000000 5.701030 5.704412 0.000000 6.405750 6.468930 1.570812 0.000000 6.521292 6.349411 1.571854 2.494167 0.000000 6.497196 7.964407 2.598700 1.529832 2.934675 0.000000 6.684096 7.868345 2.619737 2.930483 1.533607 2.508565 0.000000 7.227755 8.397896 3.058133 2.513054 2.536861 1.520314 1.520173 0.000000 4.149225 6.346923 1.551821 2.557313 2.630484 3.158660 3.270798 3.818696 0.000000 6.345936 4.148192 1.556237 2.595959 2.520544 3.967946 3.929275 4.425261 2.507572 0.000000 3.665643 6.835165 2.551345 3.794076 2.988591 4.160559 3.502739 4.455564 1.393506 3.322904 0.000000 6.833935 3.665823 2.554265 2.942841 3.756685 4.462673 5.045909 5.222198 3.322610 1.392989 4.358887 0.000000 3.653784 6.842078 2.549841 2.892617 3.864183 3.401206 4.313203 4.476187 1.393297 3.321584 2.415856 3.627206 0.000000 6.840918 3.653738 2.552839 3.829762 2.844446 5.062589 4.370127 5.201276 3.321415 1.392827 3.627346 2.415964 4.357476 0.000000 2.397028 7.728181 3.836972 4.909335 4.356838 5.123974 4.665726 5.532038 2.413651 4.534785 1.394858 5.394731 2.789789 4.823455 0.000000 7.727583 2.397133 3.840146 4.306292 4.862268 5.833509 6.260781 6.518746 4.535223 2.412712 5.395372 1.394932 4.824076 2.789787 6.355034 0.000000 2.378664 7.734390 3.836001 4.251297 4.998296 4.529074 5.301318 5.548657 2.413513 4.533880 2.789662 4.822874 1.394956 5.394147 2.416039 5.877815 0.000000 7.733739 2.378773 3.839040 4.954750 4.197377 6.304144 5.729896 6.501800 4.534241 2.412481 4.823554 2.789721 5.394635 1.394759 5.877769 2.416069 6.354922 0.000000 1.362297 8.140960 4.338832 5.093266 5.196942 5.277969 5.448588 6.006006 2.787011 5.032062 2.415939 5.588682 2.416141 5.588865 1.394862 6.565500 1.394987 6.565617 0.000000 8.140541 1.362328 4.342185 5.146845 5.039419 6.629095 6.548630 7.070878 5.032729 2.785949 5.589596 2.416063 5.589671 2.416110 6.565718 1.394885 6.565870 1.395075 7.003007 0.000000 2.856403 8.538125 5.041995 6.230945 5.234771 6.357637 5.451189 6.520543 3.775468 5.652940 2.492617 6.629163 4.282774 5.640871 1.493059 7.473016 3.789264 6.612000 2.510307 7.465377 0.000000 8.537733 2.856372 5.044831 5.184028 6.186074 6.688220 7.497307 7.547905 5.653471 3.774554 6.629831 2.492567 5.641662 4.282630 7.473143 1.492917 6.612247 3.789152 7.465345 2.510148 8.661529 0.000000 6.283601 6.455703 2.253208 1.092850 3.495822 2.138843 3.963967 3.441125 2.833569 2.929022 4.207564 2.799063 2.651788 4.299882 5.138175 4.126880 3.965931 5.261599 5.041210 5.192002 6.565037 4.743242 0.000000 7.467717 6.237335 2.182112 1.100967 2.720341 2.136973 3.259030 2.725416 3.495821 2.757209 4.660366 2.959887 3.928958 3.875359 5.871079 4.166862 5.309164 4.859913 6.140386 4.979280 7.136138 4.988233 1.729931 0.000000 7.564513 6.075558 2.190529 2.761322 1.100499 3.341483 2.134016 2.804773 3.551616 2.667518 4.023201 3.758575 4.698975 2.864882 5.409496 4.717354 5.929401 4.041305 6.224879 4.832994 6.271046 6.007158 3.772288 2.526712 0.000000 6.418694 6.305379 2.246679 3.490393 1.093277 3.931351 2.115020 3.443941 2.902195 2.843803 2.763377 4.217512 4.274883 2.670342 4.089449 5.153483 5.230966 3.987463 5.156295 5.061212 4.705504 6.579258 4.414100 3.756147 1.747048 0.000000 5.613530 8.420929 2.884650 2.177207 3.363075 1.095264 2.819102 2.156147 2.864420 4.350530 3.747043 4.880374 2.881603 5.434194 4.470231 6.275281 3.774319 6.714887 4.481756 7.072224 5.707147 7.130495 2.519874 3.061194 4.034016 4.191514 0.000000 7.250526 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0.000000 9.718402 2.781546 5.869542 5.961957 6.844441 7.479798 8.204501 8.244763 6.658610 4.531057 7.818881 3.299992 6.501572 4.860343 8.719645 2.174169 7.529947 4.193798 8.572535 2.856155 10.032785 1.105749 5.566172 5.603894 6.474233 7.134045 8.006206 7.747883 8.878978 8.773376 8.023895 9.316130 8.210392 3.513502 5.782650 5.928157 7.687688 4.950217 10.223667 10.195163 10.889194 1.793457 1.768610 0.000000 0.989193 9.494698 6.253397 6.839817 7.213016 6.968318 7.418147 7.862371 4.724736 6.779279 4.409148 7.726212 3.931266 6.709299 3.247562 8.520223 2.532567 7.586788 1.987695 8.440877 3.799394 9.689615 6.513333 7.910599 8.217301 7.152599 6.046859 7.610373 8.324423 6.629540 8.831152 8.178313 5.354153 8.064418 4.636608 6.203070 2.367210 7.804085 3.726680 4.886036 3.725867 9.826998 10.635676 9.715691 0.000000 9.313418 0.989170 6.248951 7.180482 6.783046 8.651879 8.331433 9.026266 6.764740 4.720331 7.355967 4.409872 7.003525 3.928575 8.117255 3.247222 7.785782 2.530434 8.307108 1.987372 9.026735 3.799163 7.165855 7.040127 6.560239 6.471739 9.003322 9.333216 8.783048 8.743610 8.969556 10.110077 7.478762 5.354370 6.828211 4.638033 8.202553 2.364116 8.931292 9.011855 10.072046 4.885546 3.729054 3.724027 9.544049 0.000000 0.3715303 0.1864722 0.1494654 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= 259 259 259 259 259 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 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= 16290 NPrTT= 82344 LenC2= 14474 LenP2D= 45834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 262 262 262 262 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -925.246687001983 -925.388413986975 -0.141726984992 -925.684266262244 -0.295852275269 -925.689813752161 -0.005547489918 -925.720085134996 -0.030271382835 -925.721543629133 -0.001458494137 -925.721625451552 -0.000081822418 -925.721644256788 -0.000018805237 -925.721529937056 0.000114319732 -925.721529877889 0.000000059167 -925.721530795073 -0.000000917184 -925.721530982784 -0.000000187711 -925.721531013639 -0.000000030855 -925.721531015108 -0.000000001469 -925.721531015422 -0.000000000314 -925.721531015437 -0.000000000015 -925.721531015416 0.000000000021 -925.721531015 17 9.223054745021e+02 -5.771207696210e+03 2.115283774912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645367. IVT= 237866 IEndB= 237866 NGot= 4160749568 MDV= 3510836622 LenX= 3510836622 LenY= 3510764357 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.50873921e-02 -8.35554853e-02 -2.25925876e-03 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 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 1 1 1 1 1 1 -0.025569510 0.022207870 -0.015246463 0.030310343 0.014404155 0.016070096 0.003889114 -0.006443547 -0.000156097 0.006659389 -0.000518838 -0.004367915 -0.007393390 -0.003272058 0.002552089 0.000773447 -0.000576413 0.002595689 -0.002824207 0.002791608 -0.000592014 -0.004279278 -0.005062057 -0.000571873 0.022220905 -0.031280757 -0.007872458 -0.031616505 -0.022060810 0.006872317 -0.002540898 0.005189236 0.007092538 0.003944199 0.004730955 -0.006096157 -0.004072122 0.009016843 0.009183198 0.006241463 0.008321624 -0.009774659 -0.005249525 0.003418355 -0.021206813 0.005977617 0.000889738 0.021138244 0.005919988 -0.003635948 0.005455810 -0.006260285 -0.001748995 -0.005563530 0.015300218 -0.014130973 0.009408473 -0.018568537 -0.009488798 -0.009871067 -0.003931134 0.003499954 -0.004425091 0.004666189 0.002213414 0.004759292 0.000867387 0.008363096 0.004399956 0.005798446 -0.002559642 -0.003064092 0.007026160 0.000544236 0.002404573 0.001661960 0.008011591 -0.004271869 -0.005849118 0.005436655 0.000530735 0.000677859 -0.003215607 0.007294495 0.000216364 -0.002980005 -0.007272287 -0.006869731 0.004425675 0.000193405 0.006531400 -0.005189868 0.000088950 -0.005923442 -0.005449965 0.000075973 0.001197344 -0.003018651 -0.005245819 -0.001814955 -0.002641837 0.004892091 0.004871720 -0.006167605 0.002851274 -0.006010213 -0.004351613 -0.002799236 -0.002820532 0.003483437 0.007545873 0.003691281 0.002942273 -0.007432846 -0.003947081 0.007554747 -0.001100210 0.002953565 -0.003129567 -0.003596886 -0.007845601 0.003451070 -0.000696528 -0.003643949 -0.002419089 0.003392861 0.008496741 0.001277494 0.000832006 0.005744385 0.006229544 0.001387787 -0.004851251 0.005907011 0.013040114 0.006243777 0.005032064 -0.012833926 0.031616505 0.008829313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.745503976933 -925.745543342185 -0.000039365252 -925.745543024416 0.000000317768 -925.745543524928 -0.000000500512 -925.745543546623 -0.000000021695 -925.745543550533 -0.000000003910 -925.745543550666 -0.000000000134 -925.745543550700 -0.000000000034 -925.745543550674 0.000000000026 -925.745543551 9 9.209165553905e+02 -5.724824367867e+03 2.092952753425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645367. IVT= 237866 IEndB= 237866 NGot= 4160749568 MDV= 3510836622 LenX= 3510836622 LenY= 3510764357 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788604 -18.786560 -9.957848 -9.955613 -9.915815 -9.907932 -9.905688 -9.903343 -9.902120 -9.901146 -9.900348 -9.897056 -9.895030 -9.894572 -9.893415 -9.886150 -9.885547 -9.883051 -9.882769 -9.882542 -9.881615 -9.881091 -0.964461 -0.962316 -0.784141 -0.768240 -0.746382 -0.702901 -0.693796 -0.684936 -0.665079 -0.659799 -0.634599 -0.611704 -0.610168 -0.571753 -0.560597 -0.539828 -0.536470 -0.522041 -0.502067 -0.486405 -0.482487 -0.473255 -0.434275 -0.425935 -0.417869 -0.410168 -0.399706 -0.386492 -0.380832 -0.372993 -0.371395 -0.370349 -0.368519 -0.362014 -0.352021 -0.347832 -0.339089 -0.333228 -0.328219 -0.327885 -0.326815 -0.323804 -0.320906 -0.312360 -0.304919 -0.298742 -0.288567 -0.287679 -0.286164 -0.276275 -0.273513 -0.262394 -0.255363 -0.247387 -0.215384 -0.212944 -0.190940 -0.177370 -0.031732 -0.029282 -0.022527 -0.011677 0.034393 0.036239 0.074017 0.090230 0.094972 0.098184 0.101785 0.104360 0.109633 0.115032 0.118004 0.120196 0.126363 0.135104 0.140012 0.147944 0.155057 0.156802 0.161668 0.165823 0.167208 0.173086 0.176111 0.177928 0.181634 0.186550 0.189501 0.192728 0.195340 0.201752 0.205253 0.208879 0.218445 0.220669 0.221281 0.233804 0.240223 0.249442 0.250914 0.256227 0.257836 0.259937 0.261434 0.263078 0.273310 0.276454 0.283245 0.289724 0.295529 0.301888 0.312969 0.315199 0.323271 0.327484 0.329480 0.342135 0.350293 0.356933 0.365901 0.369681 0.376078 0.379231 0.380797 0.384655 0.388696 0.395999 0.401495 0.403002 0.405142 0.413897 0.421753 0.423036 0.427251 0.436156 0.447043 0.450771 0.456245 0.457876 0.471767 0.474003 0.481636 0.493419 0.497793 0.503573 0.519479 0.525510 0.528660 0.534145 0.554046 0.558774 0.568310 0.580180 0.590989 0.606615 0.615528 0.617849 0.621429 0.636768 0.647462 0.659164 0.672664 0.687990 0.702833 0.715647 0.717871 0.724189 0.731498 0.740524 0.773450 0.774584 0.815825 0.819625 0.853639 0.862915 0.869546 0.877552 0.882396 0.894146 0.912176 0.922667 0.944985 0.957034 0.966990 0.980509 0.998106 0.998871 1.009758 1.034986 1.038005 1.040025 1.062124 1.072060 1.078910 1.087133 1.101452 1.111925 1.118343 1.127411 1.144196 1.152811 1.168360 1.177387 1.183001 1.193176 1.205614 1.230802 1.234754 1.253878 1.262841 1.302848 1.308967 1.318089 1.338015 1.363574 1.415108 1.424104 1.489564 1.497988 1.518245 1.536247 1.731757 1.735665 22.307031 22.379017 22.534949 22.571307 22.578319 22.602749 22.615956 22.633321 22.644540 22.645052 22.656070 22.679618 22.690688 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0.23010 0.51733 0.25414 0.51708 0.23752 0.51396 0.27276 0.51399 0.27289 0.50687 0.25519 0.51210 0.27508 0.50677 0.25447 0.51223 0.27498 0.50688 0.25547 0.50685 0.25584 0.48542 0.16134 0.48560 0.16180 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 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 H H H H H H -0.434912 -0.435941 0.089664 -0.489802 -0.506935 -0.405206 -0.410090 -0.393441 0.489651 0.488114 -0.620498 -0.621837 -0.398495 -0.371911 0.329150 0.349425 -0.414984 -0.423896 0.128992 0.130825 -0.797311 -0.797767 0.205538 0.188770 0.225393 0.207166 0.216729 0.188022 0.190740 0.222835 0.186419 0.200201 0.251686 0.250276 0.228529 0.245398 0.213280 0.213120 0.237936 0.212825 0.238754 0.212793 0.237648 0.237304 0.353244 0.352595 0.00000 -1.17609038e-01 2.85848554e-01 7.76759405e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2989 0.7266 0.1974 0.8101 -136.6920 -123.4751 -121.5837 0.6794 -7.5601 -0.0267 -9.4417 3.7752 5.6666 0.6794 -7.5601 -0.0267 3.1264 37.9287 0.7759 11.2958 27.2658 -1.3171 0.1873 24.0670 8.1266 -51.1810 -6451.5314 -2737.1350 -1191.7305 80.1618 -467.4736 44.7731 138.7895 -291.4599 105.0549 -1358.0215 -1113.6439 -608.6968 25.0640 -253.5840 -4.8133 0 -925.7455436 5.226E-9 2.022E-5 -7.0197028,2.8067484,4.2129544,0.5051522,-5.6207799,-0.0198239 C01 [X(C20H24O2)] -0.117609 0.2858486 0.0776759 @ 0.000021861 0.000010538 -0.000003392 -0.000017998 -0.000012920 0.000015179 0.000030098 -0.000064115 0.000015211 0.000037850 0.000033848 -0.000014650 -0.000019013 0.000014255 -0.000040022 -0.000020612 0.000029182 -0.000018377 -0.000005816 -0.000024299 0.000001678 -0.000009928 -0.000018671 -0.000022289 0.000009022 0.000025235 0.000054366 -0.000095161 0.000025877 -0.000051158 -0.000008046 0.000058596 -0.000003483 0.000044118 -0.000008206 0.000004573 -0.000006188 0.000025120 -0.000030011 -0.000013150 -0.000049821 0.000036900 0.000022702 -0.000016383 -0.000009363 -0.000011961 -0.000040588 0.000024775 0.000016977 -0.000002482 -0.000004919 0.000002728 -0.000024975 0.000020078 0.000000480 0.000024358 0.000016293 0.000016736 0.000029162 -0.000020835 0.000004172 0.000003344 -0.000012455 -0.000005495 -0.000013525 0.000010104 0.000008194 -0.000025661 -0.000004062 0.000001716 0.000013468 0.000002489 0.000006841 0.000001689 0.000000487 0.000014324 -0.000013139 0.000003588 0.000006062 -0.000011242 -0.000001687 0.000002042 -0.000009021 -0.000001278 -0.000010908 0.000015690 0.000008729 0.000001025 0.000015496 0.000001560 -0.000006715 0.000002602 0.000006145 -0.000003606 0.000004963 0.000003908 -0.000014681 -0.000003581 -0.000012202 -0.000002651 -0.000028556 0.000011854 -0.000021476 0.000010253 0.000007228 0.000010517 0.000017806 -0.000013609 0.000002297 -0.000001499 -0.000000530 -0.000006650 -0.000004069 0.000005266 -0.000002314 0.000012543 0.000009783 0.000004854 0.000017880 0.000010259 -0.000002106 0.000004707 -0.000003726 0.000000315 -0.000006382 -0.000007369 0.000000603 -0.000011344 -0.000001538 0.000004955 -0.000013337 0.000004832 -0.000004927 0.000011799 0.000009294 0.000018914 -0.000004592 -0.000007628 272.21279999999985 AuxInfo=1/0/N:21,22,8,6,7,13,14,17,18,4,5,11,12,15,16,9,10,19,20,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:46OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s17;s18;s21;s21;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000075386 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,8,6,7,13,14,17,18,4,5,11,12,15,16,9,10,19,20,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:46OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s17;s18;s21;s21;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31684.inp" -scrdir="/scratch/" chk=000075386-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 000075386 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 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 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000333 0.000074 0.092549 0.025522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.661006e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1785.2095578887 268 624 268 80 80 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,8,6,7,13,14,17,18,4,5,11,12,15,16,9,10,19,20,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:46OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s17;s18;s21;s21;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.301540 0.000000 5.817181 5.815026 0.000000 6.547083 6.575877 1.563828 0.000000 6.610986 6.437955 1.569810 2.511644 0.000000 6.627841 8.084461 2.591500 1.544816 2.958754 0.000000 6.773514 7.976352 2.623642 2.964727 1.549624 2.540763 0.000000 7.359988 8.523875 3.062246 2.541264 2.562126 1.545726 1.545868 0.000000 4.263143 6.466857 1.555093 2.559298 2.605956 3.132825 3.234187 3.799531 0.000000 6.418440 4.260019 1.555517 2.582044 2.522949 3.964637 3.942682 4.440483 2.510736 0.000000 3.697115 7.225389 2.618809 3.767774 2.976163 3.988724 3.321498 4.271489 1.419214 3.520890 0.000000 7.497284 3.698630 2.619862 2.932315 3.574626 4.464028 4.914457 5.078519 3.691662 1.418622 4.861770 0.000000 3.752838 6.660125 2.569387 3.035569 3.917710 3.654306 4.481409 4.722652 1.418667 3.155138 2.420832 3.995108 0.000000 6.273259 3.752172 2.566442 3.901421 3.135106 5.149879 4.617274 5.457837 2.991245 1.419214 3.540785 2.424460 3.679548 0.000000 2.408707 8.077069 3.931687 4.944801 4.386699 5.042349 4.572997 5.439593 2.493120 4.707088 1.415489 5.998170 2.840684 4.559001 0.000000 8.336649 2.409072 3.931646 4.344973 4.755704 5.878029 6.189547 6.444379 4.859043 2.490392 5.922759 1.416223 5.055275 2.841763 6.965972 0.000000 2.477771 7.558011 3.878939 4.384226 5.067767 4.759791 5.472378 5.790936 2.465826 4.418951 2.799506 5.293203 1.409087 4.655039 2.461473 6.220151 0.000000 7.228048 2.477514 3.875715 5.044017 4.409805 6.407899 5.935796 6.736702 4.324968 2.464011 4.862705 2.802540 4.791658 1.408432 5.739209 2.462518 5.666695 0.000000 1.412414 8.216845 4.405371 5.171626 5.250466 5.347090 5.503878 6.089555 2.851567 5.056262 2.424726 6.160033 2.442381 5.025306 1.417855 7.078046 1.413091 6.088308 0.000000 8.198015 1.412957 4.402592 5.215809 5.074466 6.707537 6.604580 7.152178 5.094363 2.847865 5.900232 2.425748 5.375464 2.441876 6.833429 1.417541 6.367171 1.413501 7.027730 0.000000 2.813239 9.110231 5.181760 6.265615 5.294297 6.209854 5.299488 6.341420 3.884561 5.943036 2.564942 7.301484 4.355404 5.593667 1.514771 8.211033 3.846188 6.699934 2.542434 7.925959 0.000000 9.600606 2.813137 5.183536 5.248817 6.011654 6.752693 7.356742 7.387796 6.171626 3.882476 7.331591 2.565132 6.213523 4.356484 8.363551 1.514790 7.374949 3.846847 8.364483 2.542001 9.659871 0.000000 6.377868 6.511790 2.212071 1.106152 3.495650 2.188564 4.001188 3.503056 2.793516 2.857300 4.156062 2.929636 2.717602 4.175511 5.139385 4.251062 4.025044 5.187733 5.061244 5.213083 6.573839 5.011758 0.000000 7.614076 6.356078 2.183162 1.108944 2.737251 2.159034 3.292911 2.747636 3.507422 2.761242 4.668635 2.710894 4.044552 4.137513 5.929548 4.043921 5.427174 5.110002 6.224904 5.066719 7.203569 4.762056 1.776239 0.000000 7.653528 6.140608 2.167547 2.751581 1.108769 3.359774 2.175066 2.835546 3.524666 2.649173 4.047184 3.339721 4.720681 3.359396 5.462125 4.418101 5.972204 4.413441 6.274482 4.849216 6.371261 5.533836 3.754863 2.510440 0.000000 6.462173 6.284090 2.212863 3.492174 1.107071 3.976097 2.196664 3.522799 2.845837 2.770147 2.792101 3.995699 4.231947 2.840792 4.132592 4.974399 5.216296 4.068738 5.172128 4.979505 4.830944 6.349331 4.372890 3.757353 1.765856 0.000000 5.710980 8.505657 2.848464 2.185293 3.355286 1.107942 2.823411 2.184623 2.792519 4.311966 3.472456 5.001773 3.155361 5.343847 4.299460 6.404763 4.023558 6.665508 4.512716 7.111053 5.450690 7.377215 2.548195 3.083175 4.030761 4.200190 0.000000 7.372135 8.685589 3.540931 2.180038 3.969548 1.107567 3.505115 2.190525 4.101332 4.757115 5.030860 4.992658 4.374805 6.041597 5.998436 6.370068 5.433894 7.220946 6.150563 7.355396 7.188151 7.038747 2.481466 2.499239 4.193373 5.026364 1.780214 0.000000 7.614804 8.474482 3.562268 3.947981 2.179805 3.504054 1.108024 2.191026 4.231877 4.696829 4.126401 5.637004 5.537430 5.225243 5.331675 6.819454 6.489716 6.461395 6.397827 7.157646 5.830365 7.969320 5.023230 4.075506 2.476462 2.515439 3.848224 4.351318 0.000000 5.932990 8.459130 2.939293 3.426599 2.194466 2.838368 1.106517 2.169692 2.978019 4.352525 2.701640 5.480888 4.183114 4.873354 3.762436 6.761735 4.936567 6.255483 4.758311 7.070867 4.368427 8.011215 4.312210 4.027882 3.095964 2.530530 2.672516 3.842530 1.777474 0.000000 8.349454 8.406841 3.476705 2.809268 2.862650 2.178656 2.183566 1.110199 4.537159 4.603073 5.131072 5.000683 5.456442 5.689429 6.386955 6.291586 6.641051 6.845023 7.036072 7.097166 7.309822 7.087477 3.789286 2.554441 2.687913 3.861187 3.095081 2.498990 2.488783 3.084710 0.000000 7.663296 9.622660 4.062988 3.507756 3.520243 2.194453 2.189911 1.107257 4.557730 5.502752 4.838221 6.168270 5.409157 6.473299 5.844168 7.543476 6.318130 7.784424 6.501344 8.245195 6.596693 8.468922 4.354762 3.767800 3.850845 4.362213 2.513191 2.540660 2.552563 2.468454 1.781423 0.000000 4.553943 7.396012 2.840149 4.088789 2.585930 4.214581 2.837509 4.093493 2.181462 3.744470 1.095197 5.138505 3.421775 3.648389 2.147584 6.176559 3.894409 4.967942 3.404882 6.081661 2.736179 7.619639 4.710063 4.831317 3.646589 2.135130 3.857649 5.310901 3.410933 2.232696 4.890995 4.630637 0.000000 7.892707 4.554855 2.845317 2.535276 3.827153 4.020064 4.937297 4.762298 4.012210 2.182914 5.305654 1.094728 4.200324 3.425562 6.458370 2.148092 5.555328 3.896979 6.541892 3.405330 7.824038 2.736345 2.406714 2.097206 3.513166 4.496673 4.685652 4.332803 5.697930 5.574989 4.580879 5.817061 5.623514 0.000000 4.633096 6.357927 2.760524 2.800903 4.284687 3.646643 4.936911 4.916149 2.182541 3.098138 3.422577 3.547879 1.095190 3.875060 3.935336 4.579060 2.159811 4.827652 3.426072 5.121043 5.449893 5.548789 2.122202 3.694671 4.890396 4.764037 3.351544 4.158044 6.015677 4.834206 5.498820 5.666685 4.342292 3.572834 0.000000 5.645793 4.635773 2.752714 4.273145 3.065322 5.285370 4.396808 5.464025 2.763406 2.181419 2.862087 3.424424 3.629629 1.095523 3.790680 3.936892 4.394187 2.162950 4.459012 3.428283 4.652283 5.451467 4.645527 4.680410 3.556302 2.473220 5.312233 6.281849 4.952235 4.450588 5.850398 6.384160 2.852098 4.343813 4.120968 0.000000 2.736248 7.948144 4.745345 5.046734 6.045671 5.441983 6.455304 6.622135 3.456533 5.152391 3.897956 5.826043 2.176476 5.427332 3.455683 6.654246 1.098497 6.293058 2.182937 6.851445 4.724236 7.667771 4.478014 6.060040 6.891194 6.251606 4.704766 5.958650 7.501033 5.948385 7.442224 7.123326 4.992829 6.012067 2.482442 5.280732 0.000000 7.408255 2.735240 4.742402 6.026223 5.133034 7.321966 6.622819 7.572654 4.994560 3.455597 5.281669 3.901130 5.471463 2.176225 5.997856 3.456531 6.158722 1.098609 6.397964 2.183416 6.768406 4.724396 6.193333 6.144337 5.200413 4.590681 7.502585 8.189947 7.067959 6.853082 7.727566 8.585739 5.316377 4.995550 5.634120 2.487678 6.783969 0.000000 2.783839 9.117696 5.854464 7.034036 6.050814 7.136502 6.239716 7.327786 4.535128 6.387294 3.299853 7.722677 4.860274 5.832360 2.174127 8.484693 4.193691 6.768679 2.857285 8.041731 1.105734 9.941117 7.265548 7.957514 7.088351 5.481049 6.399209 8.119576 6.755952 5.371899 8.260295 7.647952 3.512467 8.344813 5.926750 4.857713 4.949969 6.679330 0.000000 3.904605 9.118418 5.141502 6.306902 4.928002 6.210443 4.864760 6.076168 4.088587 5.926562 2.670330 7.332992 4.868634 5.527902 2.171641 8.246638 4.632416 6.652288 3.460571 7.926928 1.103505 9.727008 6.787216 7.146121 5.964106 4.335636 5.572432 7.241816 5.211807 3.964091 6.989109 6.314160 2.378261 7.882140 5.947808 4.523732 5.601985 6.690235 1.793630 0.000000 2.780977 10.119527 5.871006 6.770301 5.986900 6.495174 5.747765 6.642523 4.532178 6.787595 3.298200 8.115536 4.863802 6.574686 2.173745 9.102203 4.197636 7.725611 2.856947 8.907920 1.105705 10.517759 7.044714 7.757567 7.087141 5.642492 5.617945 7.392277 6.273043 4.715735 7.678967 6.729817 3.513625 8.540366 5.940409 5.678133 4.959107 7.840683 1.768285 1.793028 0.000000 9.770783 3.904330 5.144201 4.879664 6.010261 6.306171 7.209188 7.012372 6.212761 4.086588 7.476284 2.669099 6.201904 4.869604 8.545935 2.170970 7.425566 4.632766 8.503547 3.459640 9.906092 1.103407 4.575683 4.291945 5.496220 6.528020 7.001840 6.434169 7.854678 7.908417 6.646302 8.053458 7.797094 2.377216 5.428049 5.948312 7.682087 5.601990 10.285953 9.991042 10.689387 0.000000 10.492558 2.783579 5.858647 5.986882 6.461502 7.455608 7.827271 7.916733 6.955541 4.531737 8.035388 3.298648 7.142967 4.865431 9.126144 2.174040 8.327435 4.198754 9.240218 2.857864 10.351991 1.105739 5.890841 5.375917 5.842115 6.730023 8.155548 7.753699 8.314183 8.561844 7.505482 9.003237 8.202309 3.512679 6.546652 5.942678 8.680924 4.958923 10.623199 10.327205 11.250714 1.793152 0.000000 9.718402 2.781547 5.869542 5.961957 6.844442 7.479797 8.204501 8.244763 6.658611 4.531057 7.818881 3.299992 6.501572 4.860343 8.719645 2.174169 7.529947 4.193798 8.572536 2.856156 10.032785 1.105749 5.566171 5.603894 6.474233 7.134045 8.006206 7.747883 8.878979 8.773375 8.023895 9.316129 8.210392 3.513502 5.782650 5.928157 7.687688 4.950217 10.223667 10.195163 10.889194 1.793456 1.768609 0.000000 0.989192 9.494698 6.253397 6.839816 7.213015 6.968318 7.418147 7.862370 4.724736 6.779278 4.409148 7.726212 3.931266 6.709299 3.247562 8.520222 2.532567 7.586788 1.987695 8.440877 3.799394 9.689614 6.513333 7.910600 8.217300 7.152599 6.046859 7.610373 8.324422 6.629540 8.831152 8.178313 5.354153 8.064418 4.636607 6.203070 2.367210 7.804085 3.726679 4.886035 3.725866 9.826997 10.635676 9.715691 0.000000 9.313418 0.989170 6.248950 7.180481 6.783046 8.651879 8.331433 9.026266 6.764740 4.720331 7.355967 4.409872 7.003525 3.928574 8.117255 3.247223 7.785783 2.530434 8.307108 1.987371 9.026735 3.799163 7.165855 7.040127 6.560239 6.471739 9.003321 9.333215 8.783048 8.743609 8.969555 10.110077 7.478761 5.354370 6.828211 4.638033 8.202553 2.364116 8.931292 9.011854 10.072045 4.885545 3.729054 3.724027 9.544049 0.000000 C20H24O2 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,8,6,7,13,14,17,18,4,5,11,12,15,16,9,10,19,20,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:46OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s15;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s17;s18;s21;s21;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3715304 0.1864722 0.1494654 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= 16290 NPrTT= 82344 LenC2= 14474 LenP2D= 45834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -925.310445449897 -925.433743296274 -0.123297846377 -925.705844394543 -0.272101098270 -925.714099737221 -0.008255342677 -925.743302333988 -0.029202596767 -925.745294973860 -0.001992639872 -925.745421873128 -0.000126899268 -925.745440813766 -0.000018940638 -925.745491650135 -0.000050836368 -925.745491421904 0.000000228231 -925.745492643889 -0.000001221985 -925.745492897748 -0.000000253859 -925.745492935649 -0.000000037901 -925.745492938298 -0.000000002649 -925.745492938590 -0.000000000292 -925.745492938588 0.000000000002 -925.745492938634 -0.000000000046 -925.745492939 17 9.209168423187e+02 -5.724825165509e+03 2.092953272363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420921. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.38D+02 8.70D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.01D+02 2.06D+00. 138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.56D-01 4.17D-02. 138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 7.34D-05 6.22D-04. 75 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.03D-08 7.34D-06. 6 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 7.31D-13 9.11D-08. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.01D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 636 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.882 -7.695 208.526 -14.848 6.951 188.441 453.108 -30.312 358.526 -46.274 21.919 368.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5480.800S 2017-06-10T11:10:16.000+02:00 -18.78859 -18.78655 -9.95784 -9.95562 -9.91582 -9.90791 -9.90569 -9.90333 -9.90210 -9.90115 -9.90034 -9.89703 -9.89500 -9.89457 -9.89341 -9.88616 -9.88555 -9.88304 -9.88277 -9.88255 -9.88162 -9.88109 -0.96445 -0.96231 -0.78414 -0.76823 -0.74638 -0.70290 -0.69379 -0.68493 -0.66508 -0.65980 -0.63460 -0.61170 -0.61017 -0.57175 -0.56059 -0.53983 -0.53647 -0.52204 -0.50207 -0.48640 -0.48248 -0.47325 -0.43428 -0.42593 -0.41787 -0.41017 -0.39970 -0.38649 -0.38083 -0.37299 -0.37139 -0.37034 -0.36852 -0.36201 -0.35202 -0.34783 -0.33909 -0.33322 -0.32822 -0.32788 -0.32681 -0.32381 -0.32091 -0.31236 -0.30492 -0.29874 -0.28857 -0.28767 -0.28616 -0.27627 -0.27350 -0.26239 -0.25536 -0.24739 -0.21537 -0.21294 -0.19094 -0.17737 -0.03172 -0.02929 -0.02252 -0.01167 0.03440 0.03624 0.07402 0.09024 0.09497 0.09819 0.10178 0.10437 0.10963 0.11504 0.11800 0.12020 0.12637 0.13512 0.14002 0.14795 0.15505 0.15681 0.16168 0.16583 0.16721 0.17309 0.17612 0.17794 0.18164 0.18655 0.18950 0.19274 0.19534 0.20176 0.20525 0.20888 0.21845 0.22068 0.22127 0.23382 0.24023 0.24944 0.25094 0.25624 0.25785 0.25994 0.26143 0.26310 0.27334 0.27647 0.28327 0.28973 0.29554 0.30190 0.31297 0.31523 0.32328 0.32750 0.32944 0.34214 0.35032 0.35694 0.36591 0.36969 0.37612 0.37925 0.38080 0.38468 0.38871 0.39599 0.40151 0.40303 0.40514 0.41389 0.42179 0.42306 0.42727 0.43621 0.44708 0.45078 0.45626 0.45793 0.47176 0.47401 0.48165 0.49343 0.49781 0.50357 0.51949 0.52552 0.52866 0.53418 0.55405 0.55878 0.56830 0.58019 0.59098 0.60660 0.61553 0.61791 0.62145 0.63676 0.64747 0.65919 0.67265 0.68801 0.70293 0.71565 0.71786 0.72420 0.73150 0.74052 0.77346 0.77457 0.81585 0.81966 0.85363 0.86294 0.86954 0.87755 0.88240 0.89414 0.91219 0.92267 0.94499 0.95706 0.96700 0.98050 0.99810 0.99887 1.00977 1.03500 1.03800 1.04003 1.06214 1.07205 1.07892 1.08714 1.10146 1.11195 1.11839 1.12749 1.14420 1.15283 1.16837 1.17737 1.18300 1.19317 1.20562 1.23081 1.23480 1.25390 1.26284 1.30286 1.30899 1.31810 1.33801 1.36358 1.41512 1.42410 1.48955 1.49799 1.51825 1.53624 1.73177 1.73567 22.30704 22.37902 22.53495 22.57131 22.57833 22.60276 22.61596 22.63333 22.64455 22.64505 22.65607 22.67962 22.69070 22.69380 22.72701 22.74230 22.74480 22.77858 22.81097 22.82841 41.52464 41.52616 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 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 H H H H H H -0.434943 -0.435938 0.090267 -0.490142 -0.507396 -0.405254 -0.410086 -0.393175 0.489838 0.487894 -0.620814 -0.621874 -0.398539 -0.371712 0.329159 0.349376 -0.414974 -0.423783 0.129094 0.130677 -0.797238 -0.797731 0.205568 0.188781 0.225469 0.207296 0.216747 0.188050 0.190729 0.222858 0.186362 0.200158 0.251694 0.250255 0.228548 0.245390 0.213290 0.213106 0.237928 0.212815 0.238728 0.212783 0.237632 0.237274 0.353233 0.352601 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 O O C C C C C C C C C C C C C C C C C C C C -0.081711 -0.083337 0.090267 -0.095794 -0.074632 -0.000457 0.003501 -0.006655 0.489838 0.487894 -0.369120 -0.371619 -0.169991 -0.126322 0.329159 0.349376 -0.201684 -0.210677 0.129094 0.130677 -0.107767 -0.110041 0.00000 1.18041309e-01 -2.70482636e-01 1.19430161e-01 2.68882182e+02 -7.69476166e+00 2.08525871e+02 -1.48484975e+01 6.95068077e+00 1.88440868e+02 -12.3778 -4.4097 0.0004 0.0006 0.0007 8.5215 20.4872 30.1191 41.6201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2067 29.7668 41.6026 69.8413 99.4878 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