Gaussian 09 GINC-KIMIK2034 CBGUSER 000184392 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.21120319999983 0 1 AuxInfo=1/0/N:19,17,15,14,13,12,18,23,16,21,20,11,22,8,10,7,9,4,6,5,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44FOOC3CCC3C3C3C3C3CCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s4;s5;s6s9;s8;s8;s11;s12;s13s14;s7;s5;s11s16;s6;s9;s10;s1s20;s21s22;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16490.inp" -scrdir="/scratch/" chk=000184392.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184392 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 19 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 18.9984033 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 23 22 5 42 6 43 5 7 8 9 17 7 10 19 16 11 12 10 20 21 13 18 14 24 25 15 26 27 15 28 29 30 31 18 32 33 34 35 36 37 38 39 22 40 23 41 23 44 1.3342 1.4437 0.9788 1.4529 0.9766 1.5255 1.4118 1.4108 1.5309 1.5315 1.527 1.5249 1.5324 1.3981 1.4134 1.5051 1.4059 1.3998 1.4018 1.5062 1.3995 1.5319 1.1113 1.1154 1.5318 1.1092 1.1117 1.53 1.1072 1.1058 1.1076 1.1051 1.3934 1.0899 1.0924 1.0961 1.1074 1.0889 1.0995 1.097 1.0952 1.3958 1.0898 1.3966 1.0922 1.3966 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 7 2 2 2 4 4 9 3 3 3 7 7 10 4 4 6 4 4 11 5 5 10 6 6 9 8 8 13 8 8 8 14 14 24 11 11 11 15 15 26 12 12 12 15 15 28 13 13 13 14 14 30 7 7 18 5 5 5 33 33 34 11 11 16 6 6 6 37 37 38 9 9 22 10 10 23 1 1 20 21 21 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 42 43 7 8 8 4 9 17 9 17 17 7 10 19 10 19 19 6 16 16 11 12 12 10 20 20 9 21 21 13 18 18 14 24 25 24 25 25 15 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 18 32 32 33 34 35 34 35 35 16 36 36 37 38 39 38 39 39 22 40 40 23 41 41 20 23 23 22 44 44 110.7757 110.6986 116.9196 122.8089 120.1891 107.4644 107.7323 109.3526 111.9853 110.4554 109.7571 103.2642 107.8104 107.8187 111.7405 113.3842 112.2004 120.9551 119.5719 119.454 119.3213 120.8344 119.8388 119.5928 120.0609 120.3284 118.441 121.9397 119.6128 122.7702 119.8691 117.3413 114.6937 110.0066 107.8586 109.0849 109.8889 104.8466 113.3706 109.9881 108.3462 109.4658 109.5991 105.7867 110.4802 110.0168 109.7093 109.9581 110.4739 106.1127 109.648 110.0134 110.2043 109.9655 110.7206 106.2405 120.4702 120.6958 118.8318 112.7596 111.066 110.1075 108.4418 107.459 106.7624 120.5184 120.0739 119.4061 110.6128 111.3857 112.4097 107.9016 106.4807 107.8134 118.2336 120.7947 120.9561 121.1762 120.2193 118.6043 118.4101 118.5726 123.0167 117.623 120.9384 121.4377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D131 D132 D133 D134 D135 42 42 42 43 43 43 7 7 7 8 8 8 5 5 8 8 5 5 7 7 2 2 4 4 17 17 2 2 2 4 4 4 9 9 9 3 3 10 10 19 19 3 3 7 7 19 19 3 3 3 7 7 7 10 10 10 4 4 6 6 4 4 12 12 4 4 4 11 11 11 5 5 20 20 5 5 10 10 6 6 9 9 8 8 8 18 18 18 8 8 13 13 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 7 7 32 32 9 9 40 40 10 10 41 41 1 1 20 20 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 16 16 16 16 11 11 11 11 12 12 12 12 12 12 10 10 10 10 20 20 20 20 21 21 21 21 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 4 9 17 7 10 19 2 9 17 2 9 17 6 16 6 16 11 12 11 12 10 20 10 20 10 20 33 34 35 33 34 35 33 34 35 4 16 4 16 4 16 9 21 9 21 9 21 37 38 39 37 38 39 37 38 39 18 32 18 32 13 18 13 18 14 24 25 14 24 25 6 21 6 21 22 40 22 40 23 41 23 41 15 26 27 15 26 27 16 36 16 36 15 28 29 15 28 29 15 28 29 14 30 31 14 30 31 14 30 31 13 30 31 13 30 31 13 30 31 11 36 11 36 1 23 1 23 22 44 22 44 21 44 21 44 168.5477 -70.6126 48.6266 -177.7393 -59.351 61.9898 154.4454 36.3237 -86.3372 -28.8544 -146.9761 90.363 -1.476 176.93 -178.2675 0.1385 -178.7821 2.0724 -2.1861 178.6684 -155.0378 26.4948 -37.0755 144.4571 85.9811 -92.4863 -66.5282 55.4245 173.4676 175.405 -62.6422 55.4008 51.4511 173.4038 -68.5531 82.0487 -96.3592 -33.5661 148.026 -161.5626 20.0295 -79.8453 99.225 32.9572 -147.9725 161.5833 -19.3464 53.7855 173.7847 -65.0933 -59.89 60.1091 -178.7688 172.352 -67.6489 53.4732 1.6917 -177.7642 -179.8781 0.666 -179.2123 2.4351 -0.0581 -178.4107 -165.7648 -42.3697 71.4464 15.0941 138.4891 -107.6947 1.735 -177.3576 -179.8018 1.1057 177.7894 -3.6325 -0.6666 177.9114 -179.7332 0.4127 -0.6735 179.4724 16.6355 139.5561 -105.2541 -164.9727 -42.0521 73.1377 -0.6376 178.897 -179.0783 0.4564 -46.1032 75.4877 -168.1365 -169.99 -48.3991 67.9767 75.585 -162.8241 -46.4484 -46.9715 74.0866 -169.0925 -170.1799 -49.1218 67.6991 74.2162 -164.7257 -47.9048 62.1341 -58.9529 -176.0536 -59.4915 179.4215 62.3208 -176.2835 62.6295 -54.4712 -1.4486 179.0137 178.0174 -1.5203 -179.9146 -0.2173 1.5097 -178.7929 -0.1806 -179.8287 179.6758 0.0277 -179.6653 -0.019 0.6378 -179.7159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 83167 LenC2= 14550 LenP2D= 46723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.35D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00277 0.00362 0.00421 0.00622 0.00772 0.00923 0.00991 0.01176 0.01215 0.01312 0.01356 0.01548 0.01724 0.01968 0.02098 0.02108 0.02121 0.02128 0.02132 0.02139 0.02143 0.02152 0.02430 0.02751 0.03158 0.03397 0.04050 0.04123 0.04384 0.04951 0.05340 0.05371 0.05574 0.05690 0.05775 0.05804 0.06124 0.06393 0.07190 0.07497 0.07676 0.07759 0.07941 0.09334 0.09455 0.09623 0.09771 0.10304 0.11730 0.12148 0.15122 0.15529 0.15693 0.15858 0.15967 0.15979 0.15997 0.16000 0.16012 0.16020 0.16038 0.16204 0.16347 0.16450 0.17470 0.18423 0.19336 0.19520 0.22002 0.22466 0.22646 0.23502 0.23608 0.24525 0.24969 0.25121 0.25269 0.26739 0.28009 0.28416 0.28562 0.28802 0.28933 0.29367 0.30433 0.31042 0.31593 0.32151 0.32411 0.32565 0.32675 0.32750 0.32856 0.32914 0.33054 0.33127 0.33197 0.33653 0.33989 0.34065 0.34136 0.34310 0.34553 0.34656 0.34918 0.34995 0.35014 0.35096 0.36597 0.38739 0.39332 0.40973 0.42134 0.43225 0.44850 0.45567 0.45617 0.45873 0.46195 0.46287 0.48971 0.50004 0.51861 0.52834 0.67978 RFO step: Lambda=-2.04469830D-07. 1 2 3 0.00133129 0.00000150 0.00000000 0.00000110 0.00000015 0.00000015 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 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 D131 D132 D133 D134 D135 2.66806 2.80740 1.86658 2.87343 1.87904 2.93307 2.69792 2.71479 2.90580 2.94444 2.90339 2.89107 2.91055 2.67048 2.69638 2.90400 2.68485 2.66957 2.67982 2.89054 2.66924 2.91931 2.09409 2.09259 2.90897 2.09228 2.09846 2.90830 2.09531 2.09115 2.09440 2.09013 2.64760 2.06367 2.08856 2.09092 2.08195 2.07323 2.08123 2.08678 2.08756 2.64704 2.06182 2.66657 2.06557 2.65037 2.06639 1.89833 1.86608 2.06006 2.13020 2.09264 1.95400 1.80885 1.90910 1.94617 1.93089 1.91097 1.81386 1.88552 1.85848 1.92756 1.98684 1.97965 2.10760 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-0.00876 3.12293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000020 0.008787 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.256307e-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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 23 22 5 42 6 43 5 7 8 9 17 7 10 19 16 11 12 10 20 21 13 18 14 24 25 15 26 27 15 28 29 30 31 18 32 33 34 35 36 37 38 39 22 40 23 41 23 44 1.4119 1.4856 0.9878 1.5206 0.9943 1.5521 1.4277 1.4366 1.5377 1.5581 1.5364 1.5299 1.5402 1.4132 1.4269 1.5367 1.4208 1.4127 1.4181 1.5296 1.4125 1.5448 1.1081 1.1073 1.5394 1.1072 1.1105 1.539 1.1088 1.1066 1.1083 1.1061 1.4011 1.092 1.1052 1.1065 1.1017 1.0971 1.1013 1.1043 1.1047 1.4008 1.0911 1.4111 1.0931 1.4025 1.0935 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 5 6 5 5 7 2 2 2 4 4 9 3 3 3 7 7 10 4 4 6 4 4 11 5 5 10 6 6 9 8 8 13 8 8 8 14 14 24 11 11 11 15 15 26 12 12 12 15 15 28 13 13 13 14 14 30 7 7 18 5 5 5 33 33 34 11 11 16 6 6 6 37 37 38 9 9 22 10 10 23 1 1 20 21 21 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 42 43 7 8 8 4 9 17 9 17 17 7 10 19 10 19 19 6 16 16 11 12 12 10 20 20 9 21 21 13 18 18 14 24 25 24 25 25 15 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 18 32 32 33 34 35 34 35 35 16 36 36 37 38 39 38 39 39 22 40 40 23 41 41 20 23 23 22 44 44 108.7665 106.9186 118.0328 122.0517 119.8995 111.9557 103.6396 109.3833 111.5072 110.6317 109.4904 103.9267 108.0325 106.4831 110.4413 113.8378 113.4258 120.7565 119.3079 119.8776 119.3862 122.4018 118.2117 121.3208 118.7435 119.9297 118.3281 122.5143 119.118 123.3124 119.4761 117.2082 114.3501 109.9751 108.8124 107.6887 108.7175 107.044 113.9789 108.8552 108.442 110.5755 108.7216 105.9372 110.2124 110.1904 109.0281 109.1843 111.0709 107.1063 108.6312 110.2948 110.1472 109.3208 111.2132 107.2287 120.6813 120.4358 118.8826 109.8184 110.7226 109.3356 109.1205 109.6496 108.1675 121.0233 119.1286 119.8375 109.744 112.2227 110.7455 109.2019 106.4483 108.2955 118.9893 120.0491 120.9257 121.5674 120.3657 118.0622 118.4813 118.5853 122.9299 117.4593 121.9878 120.5504 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D130 D131 D132 D133 D134 42 42 42 43 43 43 7 7 7 8 8 8 5 5 8 8 5 5 7 7 2 2 4 4 17 17 2 2 2 4 4 4 9 9 9 3 3 10 10 19 19 3 3 7 7 19 19 3 3 3 7 7 7 10 10 10 4 4 6 6 4 4 12 12 4 4 4 11 11 11 5 5 20 20 5 5 10 10 6 6 9 9 8 8 8 18 18 18 8 8 13 13 8 8 8 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 7 7 32 32 9 9 40 40 10 10 41 41 1 1 20 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 5 5 5 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 16 16 16 16 11 11 11 11 12 12 12 12 12 12 10 10 10 10 20 20 20 20 21 21 21 21 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 4 9 17 7 10 19 2 9 17 2 9 17 6 16 6 16 11 12 11 12 10 20 10 20 10 20 33 34 35 33 34 35 33 34 35 4 16 4 16 4 16 9 21 9 21 9 21 37 38 39 37 38 39 37 38 39 18 32 18 32 13 18 13 18 14 24 25 14 24 25 6 21 6 21 22 40 22 40 23 41 23 41 15 26 27 15 26 27 16 36 16 36 15 28 29 15 28 29 15 28 29 14 30 31 14 30 31 14 30 31 13 30 31 13 30 31 13 30 31 11 36 11 36 1 23 1 23 22 44 22 44 21 44 21 89.7332 -149.9633 -33.2623 -176.0813 -58.7498 63.4142 144.6601 29.0568 -93.0541 -36.8002 -152.4035 85.4856 5.9311 -176.8414 -172.6412 4.5863 176.2868 -3.9144 -5.2 174.5988 -152.3117 28.5763 -31.7042 149.1839 91.0625 -88.0494 -56.0228 64.548 -176.3713 -179.8013 -59.2305 59.8501 56.9132 177.4839 -63.4354 76.6324 -100.5794 -39.0122 143.776 -167.9539 14.8343 -76.6514 101.0382 36.3939 -145.9164 165.5578 -16.7525 54.4141 176.023 -62.8211 -59.4858 62.1231 -176.721 173.1012 -65.2899 55.866 -0.6985 179.0724 176.5538 -3.6753 -178.7358 1.934 1.457 -177.8732 -163.1536 -41.8641 75.0911 16.6474 137.9369 -105.1079 -1.821 -179.591 177.2806 -0.4894 178.8963 -3.2626 -0.2283 177.6128 -176.9275 3.8825 0.7446 -178.4454 14.0153 137.9566 -107.225 -166.6403 -42.699 72.1194 1.97 -179.216 -177.4007 1.4134 -49.8333 70.73 -171.9898 -172.3749 -51.8115 65.4686 71.974 -167.4627 -50.1825 -45.9626 73.8354 -167.9972 -168.9716 -49.1737 68.9938 75.1223 -165.0798 -46.9123 64.2267 -56.1764 -174.39 -56.939 -177.3421 64.4443 -174.8311 64.7658 -53.4478 -2.6189 178.5754 177.6067 -1.199 -179.9483 0.7438 2.2301 -177.0777 -0.2608 -179.6874 178.9472 -0.4793 -179.8047 -0.3695 -0.4975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.21120319999983 AuxInfo=1/0/N:19,17,15,14,13,12,18,23,16,21,20,11,22,8,10,7,9,4,6,5,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44FOOC3CCC3C3C3C3C3CCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s4;s5;s6s9;s8;s8;s11;s12;s13s14;s7;s5;s11s16;s6;s9;s10;s1s20;s21s22;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.906527 0.000000 6.223242 4.658955 0.000000 6.043049 2.394378 3.111563 0.000000 4.884682 1.443661 3.215376 1.525463 0.000000 5.628744 4.230898 1.452865 2.557830 2.888485 0.000000 6.333463 3.654837 2.336789 1.411763 2.504026 1.526997 0.000000 7.129146 2.803126 4.338880 1.410762 2.578649 3.852583 2.446704 0.000000 3.611570 2.402940 3.130860 2.533633 1.530913 2.518739 2.866287 3.800063 0.000000 4.104280 3.679023 2.406538 2.924946 2.538926 1.524901 2.526268 4.306947 1.405930 0.000000 8.272546 4.192368 4.876941 2.437411 3.860531 4.340056 2.813253 1.413424 4.914044 5.120652 0.000000 7.342071 2.523947 5.464474 2.536160 3.009130 5.093018 3.831018 1.505069 4.383807 5.249558 2.525852 0.000000 9.530841 5.189612 6.331729 3.841353 5.141725 5.844087 4.317919 2.563398 6.290419 6.597415 1.506196 2.977805 0.000000 8.839317 4.004525 6.675396 3.859990 4.506841 6.376175 4.988870 2.557062 5.904801 6.702485 2.873715 1.531945 2.502685 0.000000 9.497205 4.926498 7.161281 4.311162 5.298299 6.659084 5.163976 2.911196 6.536432 7.131215 2.538761 2.515576 1.531765 1.530049 0.000000 7.606964 4.792263 3.217841 2.428153 3.798574 2.527043 1.398095 2.811158 4.234785 3.760103 2.425045 4.316002 3.778424 5.136801 4.952304 0.000000 5.550118 2.427935 3.056615 2.511042 1.531468 3.430131 3.271365 3.386373 2.504827 3.293702 4.599455 3.649259 5.805942 4.957584 5.989980 4.489502 0.000000 8.474123 5.003922 4.412560 2.801785 4.325120 3.815540 2.423255 2.434453 5.079517 4.892873 1.399486 3.810531 2.482632 4.261720 3.807580 1.393448 5.037703 0.000000 6.392237 5.650389 2.412801 3.855175 4.376659 1.532394 2.556831 4.986063 3.815996 2.537601 5.133838 6.353272 6.574542 7.534912 7.578364 2.865378 4.948711 4.243787 0.000000 2.345291 2.741371 4.387270 3.757022 2.539675 3.815444 4.230313 4.856335 1.399776 2.433825 6.055991 5.130476 7.335584 6.655016 7.364092 5.569263 3.355278 6.346253 4.951348 0.000000 3.605330 4.799640 3.347382 4.295343 3.827230 2.559721 3.782691 5.648863 2.426829 1.401823 6.402487 6.564310 7.870504 8.033244 8.408196 4.854755 4.509820 6.061300 2.887921 2.805562 0.000000 1.334187 4.119932 4.931342 4.873431 3.809977 4.294640 5.046148 6.055184 2.399214 2.770103 7.144851 6.455981 8.473775 7.980339 8.588524 6.322281 4.541517 7.251182 5.096294 1.395807 2.389530 0.000000 2.347993 5.001792 4.545225 5.130051 4.349947 3.845592 4.908002 6.426127 2.819692 2.437740 7.332056 7.107248 8.746353 8.622237 9.087888 6.062254 5.047896 7.168073 4.271846 2.454247 1.396599 1.396644 0.000000 7.089173 2.202435 5.288699 2.737223 2.725241 5.157669 4.098122 2.155181 4.201849 5.202735 3.348399 1.111335 3.906660 2.166852 3.468497 4.807539 2.966966 4.513407 6.557109 4.867230 6.522771 6.249116 6.992494 0.000000 6.808855 2.229698 5.930221 2.895188 3.116437 5.354528 4.202376 2.130485 4.258198 5.243925 3.150559 1.115390 3.578412 2.180265 2.896995 4.790703 4.056873 4.369449 6.585754 4.762100 6.442538 6.047448 6.810479 1.764765 0.000000 10.033435 5.972526 6.915474 4.528186 5.903907 6.279552 4.787058 3.377743 6.895316 7.071989 2.154307 3.911368 1.109179 3.460650 2.170011 4.021710 6.704242 2.664377 6.792670 7.932372 8.254342 8.975237 9.155251 4.912222 4.322452 0.000000 10.286975 5.832807 6.532710 4.383391 5.670706 6.265401 4.773574 3.171173 6.905512 7.164423 2.135097 3.551444 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2.167968 4.164991 6.197400 2.873936 7.007577 8.162594 8.551820 9.328516 9.538904 4.317168 4.337653 1.770359 0.000000 9.694702 4.911216 6.502282 4.186622 4.915661 6.525018 5.178926 2.939524 6.411290 7.084465 3.087967 2.190503 2.700837 1.108792 2.172430 5.235081 4.945376 4.356569 7.681143 7.342764 8.489262 8.685312 9.228070 2.442496 3.086294 3.762948 2.610691 0.000000 9.457324 4.635210 7.488967 4.757829 5.169436 7.310299 5.983080 3.521753 6.625569 7.545260 3.947931 2.173876 3.477433 1.106587 2.194911 6.214215 5.409393 5.355497 8.560681 7.275383 8.880710 8.641972 9.392371 2.513935 2.429232 4.342725 3.815216 1.782069 0.000000 9.410088 4.955858 7.512217 4.512106 5.391958 6.880601 5.405785 3.191493 6.561511 7.205313 2.950265 2.731006 2.186665 2.173838 1.108310 5.246081 6.231617 4.165074 7.826977 7.310495 8.429908 8.508612 9.041364 3.769519 2.614912 2.468927 3.082007 3.087376 2.558438 0.000000 10.864018 6.191176 8.171457 5.461563 6.441922 7.792432 6.276298 4.026592 7.765475 8.348475 3.511701 3.500799 2.183085 2.196303 1.106051 5.935408 6.959487 4.681346 8.708639 8.638850 9.662405 9.897739 10.392497 4.326469 3.819445 2.591233 2.424019 2.556304 2.514577 1.782656 0.000000 8.151285 5.844297 3.539787 3.447291 4.733463 2.760443 2.180160 3.928968 4.871450 4.086866 3.427751 5.463120 4.663582 6.208951 5.968872 1.092050 5.477409 2.152572 2.479468 6.201334 4.958617 6.769232 6.277615 5.931809 5.956380 4.731843 4.910934 6.225868 7.273242 6.198475 6.830532 0.000000 5.054333 2.702100 3.861749 3.515791 2.194759 4.273303 4.347923 4.362126 2.742102 3.765110 5.696329 4.352404 6.865155 5.684667 6.844408 5.668013 1.105216 6.230370 5.765618 3.070309 4.762632 4.220986 4.975390 3.554616 4.583272 7.747238 7.224448 5.772174 6.022055 7.005537 7.798704 6.450406 0.000000 6.542829 2.784809 3.864549 2.806351 2.207281 4.322577 3.842097 3.170781 3.497778 4.370619 4.417186 3.040206 5.413600 4.157685 5.392556 4.897502 1.106465 5.137222 5.820031 4.276565 5.657152 5.563897 6.184691 2.152516 3.628010 6.395047 5.632499 4.068238 4.591327 5.757105 6.271056 5.802987 1.801914 0.000000 5.939219 3.433577 2.279178 2.788144 2.185932 3.062055 3.186267 3.780790 2.787118 3.192194 4.850874 4.290705 6.144184 5.516540 6.501722 4.388898 1.101720 5.090951 4.482727 3.776940 4.377011 4.789397 5.078405 3.683554 4.839214 6.995847 6.345246 5.394395 6.140704 6.838223 7.454416 5.053865 1.803938 1.788356 0.000000 9.586761 6.185618 5.357083 3.924053 5.474006 4.719753 3.437063 3.443461 6.152862 5.852824 2.169669 4.712462 2.676430 4.872945 4.173220 2.167057 6.244289 1.097108 4.886124 7.433379 6.942841 8.286172 8.109487 5.478515 5.261809 2.477219 2.853402 4.894299 5.947268 4.518358 4.812576 2.474471 7.311738 6.163663 6.113435 0.000000 7.595109 6.354156 2.633298 4.226063 5.013846 2.175138 2.826164 5.193333 4.690805 3.505308 5.113503 6.663126 6.488409 7.637319 7.683217 2.711040 5.486827 4.038204 1.101341 5.938103 4.007710 6.204846 5.418421 6.856401 7.149765 6.697266 6.676871 7.581177 8.652355 7.920501 8.602478 2.037232 6.279342 6.077730 4.780616 4.476182 0.000000 6.574414 5.916223 3.442879 4.174167 4.813379 2.208652 2.885593 5.223713 4.145647 2.898372 5.252873 6.660794 6.656480 7.785410 7.714677 2.975260 5.711234 4.272639 1.104276 5.185325 3.077278 5.251675 4.383752 6.981277 6.873838 6.727663 7.119460 7.983053 8.733339 7.696608 8.707720 2.491215 6.387155 6.439568 5.270603 4.775591 1.797882 0.000000 6.398240 6.323918 2.720397 4.746027 5.027675 2.190411 3.529307 5.997572 4.200550 2.803662 6.253472 7.345859 7.732169 8.548249 8.747098 3.975984 5.502632 5.376036 1.104689 5.173076 2.717998 5.086246 4.064155 7.408194 7.668607 7.991026 8.055478 8.599974 9.468432 8.853479 9.751812 3.537201 6.030711 6.343786 4.814906 5.972520 1.766996 1.790433 0.000000 2.652699 2.287979 5.178508 4.128522 2.729276 4.707993 4.877089 5.056098 2.174788 3.442291 6.352886 5.106301 7.542253 6.615981 7.408938 6.202074 3.396493 6.818078 5.980849 1.091069 3.906142 2.173345 3.447052 4.788292 4.699784 8.150302 8.264701 7.154874 6.863531 7.117255 8.454485 6.930614 2.960423 4.175681 4.105910 7.881387 6.855974 6.149201 6.211540 0.000000 4.568583 5.758751 3.648371 4.980614 4.760285 2.815448 4.156959 6.350562 3.443351 2.184703 6.911102 7.489597 8.417138 8.886547 9.170379 4.992046 5.449953 6.309903 2.565053 3.908509 1.093053 3.390399 2.153394 7.508155 7.541447 8.690372 8.950795 9.143408 9.662232 9.067963 10.248891 4.855890 5.679978 6.465523 5.052714 7.060563 3.606143 2.646506 2.054492 4.998637 0.000000 5.581330 0.987753 5.199295 2.935383 2.031472 4.958831 4.294478 3.072440 3.196705 4.492641 4.474247 2.452233 5.329116 3.840921 4.895537 5.364906 2.474053 5.431810 6.444150 3.463920 5.637348 4.855670 5.812701 1.976251 2.189111 6.143575 5.953853 4.373582 3.991918 4.794795 5.850497 6.375592 2.647969 2.398666 3.536366 6.472807 6.963867 6.706931 7.051613 2.935982 6.619194 0.000000 6.128563 5.332027 0.994345 3.993907 3.890961 2.044702 3.272699 5.278707 3.449797 2.607642 5.892283 6.348352 7.364700 7.562955 8.164696 4.198242 3.686624 5.431616 2.622466 4.502067 3.198554 4.825694 4.318412 6.069517 6.841572 7.945978 7.544983 7.442232 8.385132 8.448188 9.150458 4.253752 4.146323 4.496735 2.755219 6.257567 2.917098 3.657593 2.463713 5.351234 3.283898 5.813132 0.000000 2.650690 5.983465 5.493516 6.245809 5.478866 4.778510 5.906644 7.585444 3.941744 3.468286 8.430828 8.378213 9.883019 9.895331 10.321846 6.971715 6.166930 8.137794 4.985689 3.446780 2.195829 2.172981 1.093488 8.283017 8.159996 10.205574 10.559139 10.314533 10.462314 10.041750 11.427752 7.064410 5.973163 7.250566 6.090919 8.995565 6.058496 4.944740 4.536514 4.340054 2.504842 6.859964 5.071520 0.000000 0.4648686 0.1816642 0.1473482 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 83167 LenC2= 14501 LenP2D= 46364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.75D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1023.25865619098 -1023.37334844842 -0.114692257438 -1023.66219220975 -0.288843761331 -1023.68300228812 -0.020810078368 -1023.69268087769 -0.009678589567 -1023.69394704714 -0.001266169453 -1023.69405113430 -0.000104087157 -1023.69406212152 -0.000010987225 -1023.69406407468 -0.000001953155 -1023.69415580799 -0.000091733315 -1023.69415632885 -0.000000520864 -1023.69415624386 0.000000084999 -1023.69415641246 -0.000000168601 -1023.69415641880 -0.000000006341 -1023.69415641915 -0.000000000356 -1023.69415641920 -0.000000000050 -1023.69415641919 0.000000000010 -1023.69415642 17 1.019717181832e+03 -6.385369763794e+03 2.344086450051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55280343e-01 5.07845130e-01 3.61086534e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 9 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 -0.038319151 -0.043715960 -0.015745542 0.001820652 -0.015235053 -0.013100707 0.011705999 0.003276522 0.030169229 -0.008888642 0.005983129 0.000623126 -0.005845828 -0.000648813 -0.003464607 -0.003431668 0.001550979 -0.012221351 -0.007606978 0.001926442 -0.004845301 0.002303017 -0.002506196 0.000524967 0.006218481 0.003385532 0.004552987 0.006165030 0.005311453 -0.004254664 0.002833100 0.001890270 -0.001037881 0.003883036 -0.018167206 0.002237516 0.010822957 -0.000229857 -0.002601209 0.002800977 -0.002381775 0.000853685 0.007480704 -0.002116158 -0.002225652 0.001679892 0.009314259 -0.001666953 0.002638370 0.013343354 0.015786884 -0.001677540 0.004652381 0.000041219 0.005180017 0.004782482 -0.004549463 0.003059538 0.001521151 0.001921378 -0.003090618 0.008863477 -0.000913374 0.024353065 0.028418259 0.010944627 -0.003317847 0.001898791 -0.000408356 0.003920312 0.001564880 -0.005852114 0.004379200 0.001775272 0.005959031 -0.001095365 0.001036010 0.001347471 0.000701369 -0.001366386 -0.000574017 0.001657159 0.002159083 0.000707440 -0.001005456 -0.001044154 -0.000152506 -0.002021270 -0.000472991 0.000071962 0.001706866 0.000530499 -0.000042105 -0.000432859 0.000993070 -0.001110835 -0.007502548 -0.007392400 0.000032449 0.005910451 -0.003473477 -0.000353172 -0.000625842 -0.002913873 -0.002547073 0.004540113 0.002696124 -0.001574334 0.000376131 0.000210292 0.001984509 -0.000143637 0.000146754 -0.005125815 -0.004833243 0.000878899 0.003050095 -0.003759535 -0.002338465 -0.002448456 -0.000852423 -0.000441568 -0.001522998 -0.004486841 -0.005533333 0.006518436 -0.013398462 0.003759384 0.002603950 -0.003800682 -0.001891086 -0.001592477 0.043715960 0.008368667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.71377545420 -1023.71380151543 -0.000026061227 -1023.71380119138 0.000000324051 -1023.71380170508 -0.000000513697 -1023.71380171882 -0.000000013738 -1023.71380172695 -0.000000008138 -1023.71380172750 -0.000000000546 -1023.71380172751 -0.000000000009 -1023.71380172749 0.000000000021 -1023.71380173 9 1.018574923019e+03 -6.329878191743e+03 2.316937516727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13098 0.86133 1.02542 0.91680 1.27647 1.25920 1.38086 0.43212 0.42408 0.50078 1.13235 0.85942 0.94258 0.93641 1.25812 0.99889 1.18172 0.44686 0.27229 0.42308 1.13244 0.85933 0.94906 0.93656 1.09181 1.33225 0.98608 0.32933 0.52473 0.30558 1.17438 0.81364 0.74650 0.50011 0.89544 0.89924 0.78480 -0.07394 -0.15178 0.19004 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39 40 41 42 43 44 F 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 -0.208031 -0.451704 -0.447182 0.221561 -0.199007 -0.145774 0.397548 0.094909 0.360939 0.321566 0.328556 -0.536510 -0.539448 -0.429168 -0.419330 -0.444321 -0.766503 -0.457291 -0.800666 -0.555916 -0.369601 0.346298 -0.423608 0.190204 0.251350 0.226859 0.218773 0.202966 0.207880 0.208004 0.210346 0.239344 0.236169 0.210249 0.296924 0.232199 0.247811 0.234071 0.213075 0.311570 0.243642 0.350930 0.335885 0.254430 0.00000 7.95386018e-01 6.98600968e-01 4.51820183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0217 1.7757 1.1484 2.9256 -128.6462 -126.6318 -138.4594 -16.1054 -4.9755 -8.2900 2.5996 4.6140 -7.2136 -16.1054 -4.9755 -8.2900 39.0570 16.5319 -2.3362 5.1326 58.9495 1.1141 -12.3747 -3.0833 4.8660 -0.2179 -6607.0180 -2265.7105 -730.5309 -163.8343 -44.1611 35.4353 -27.5239 -26.6104 20.6062 -1526.8717 -1227.1395 -525.6809 -41.7170 -45.8134 9.1568 0 -1023.7138017 5.581E-9 3.2E-5 1.9327662,3.430371,-5.3631372,-11.9739408,-3.6991573,-6.1633924 C01 [X(C20H21F1O2)] 0.795386 0.698601 0.4518202 @ 0.000036165 0.000043139 0.000016054 -0.000045235 -0.000002044 -0.000006924 0.000014150 0.000046002 0.000040823 -0.000047022 -0.000007935 -0.000049384 0.000086219 -0.000054131 0.000155126 0.000002659 0.000022975 -0.000052399 0.000023849 0.000014768 -0.000008687 -0.000013635 -0.000043022 -0.000011716 -0.000040353 0.000035563 -0.000039250 0.000008397 -0.000006703 0.000003182 0.000036263 0.000073897 -0.000016672 0.000050430 -0.000007463 0.000014848 -0.000015759 -0.000009207 -0.000011771 -0.000012682 0.000014547 -0.000017402 -0.000004756 0.000008253 0.000009235 -0.000043317 -0.000015034 0.000007739 -0.000022271 -0.000034863 -0.000126251 0.000015822 -0.000031065 -0.000016819 -0.000015886 -0.000030127 0.000037219 -0.000015144 0.000038356 0.000015876 -0.000040959 -0.000002856 -0.000017063 -0.000074109 -0.000125989 -0.000023193 0.000064377 0.000048967 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AuxInfo=1/0/N:19,17,15,14,13,12,18,23,16,21,20,11,22,8,10,7,9,4,6,5,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44FOOC3CCC3C3C3C3C3CCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s4;s5;s6s9;s8;s8;s11;s12;s13s14;s7;s5;s11s16;s6;s9;s10;s1s20;s21s22;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000184392 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H21FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.21120319999983 0 1 AuxInfo=1/0/N:19,17,15,14,13,12,18,23,16,21,20,11,22,8,10,7,9,4,6,5,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44FOOC3CCC3C3C3C3C3CCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s4;s5;s6s9;s8;s8;s11;s12;s13s14;s7;s5;s11s16;s6;s9;s10;s1s20;s21s22;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17445.inp" -scrdir="/scratch/" chk=000184392-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 000184392 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 19 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 18.9984033 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000056 0.013610 0.003824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.665883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1970.6520012049 272 636 272 83 83 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 44 44 44 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 0 291.21120319999983 AuxInfo=1/0/N:19,17,15,14,13,12,18,23,16,21,20,11,22,8,10,7,9,4,6,5,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44FOOC3CCC3C3C3C3C3CCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s4;s5;s6s9;s8;s8;s11;s12;s13s14;s7;s5;s11s16;s6;s9;s10;s1s20;s21s22;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846910 0.000000 6.330154 4.758971 0.000000 6.168824 2.518008 3.126669 0.000000 4.955740 1.485613 3.276438 1.552112 0.000000 5.740556 4.298610 1.520555 2.577264 2.946549 0.000000 6.438555 3.746959 2.407736 1.427678 2.555420 1.536410 0.000000 7.308876 2.988470 4.343899 1.436606 2.615244 3.890727 2.479289 0.000000 3.707334 2.376744 3.158166 2.554115 1.537684 2.534160 2.872155 3.860192 0.000000 4.212286 3.682322 2.468375 2.944775 2.579606 1.529887 2.518521 4.360829 1.420763 0.000000 8.446244 4.357481 4.917356 2.472139 3.912133 4.384394 2.850657 1.426864 4.969852 5.167388 0.000000 7.621408 2.822450 5.465110 2.606025 3.085095 5.175072 3.904341 1.536732 4.523735 5.377033 2.543738 0.000000 9.749493 5.394264 6.378305 3.902860 5.216289 5.910090 4.377958 2.602495 6.380434 6.674687 1.529611 2.994542 0.000000 9.151191 4.330684 6.629769 3.922228 4.593735 6.426583 5.039091 2.589536 6.045786 6.814905 2.878043 1.544832 2.500380 0.000000 9.788425 5.158181 7.196069 4.391354 5.377497 6.756235 5.249149 2.963532 6.672100 7.258975 2.573555 2.529408 1.539361 1.539005 0.000000 7.706208 4.891270 3.337161 2.451620 3.857834 2.553568 1.413155 2.837302 4.244742 3.753596 2.449079 4.372251 3.819254 5.164820 5.015591 0.000000 5.578727 2.484210 3.171761 2.557557 1.558128 3.561707 3.405112 3.395465 2.528046 3.393365 4.669700 3.592661 5.874779 4.913422 5.992714 4.658301 0.000000 8.595275 5.125923 4.499350 2.827233 4.377757 3.847485 2.445504 2.452456 5.102346 4.902818 1.412500 3.845403 2.512092 4.275009 3.852304 1.401052 5.173221 0.000000 6.546420 5.734482 2.452196 3.900884 4.452829 1.540197 2.577886 5.053583 3.862194 2.566385 5.201640 6.468269 6.663388 7.607589 7.716143 2.888699 5.083243 4.285380 0.000000 2.416966 2.658770 4.407669 3.801799 2.539558 3.838946 4.252667 4.952437 1.412677 2.452965 6.144296 5.324825 7.465987 6.868756 7.555639 5.591491 3.325415 6.388747 5.011064 0.000000 3.695331 4.770178 3.437415 4.331440 3.870926 2.585314 3.788926 5.722945 2.447530 1.418099 6.465485 6.721035 7.965843 8.178720 8.566442 4.851971 4.614002 6.077589 2.937103 2.815719 0.000000 1.411878 4.031721 4.972950 4.927982 3.825793 4.328946 5.074396 6.163056 2.424008 2.800429 7.243738 6.664815 8.616014 8.207864 8.802629 6.345587 4.542247 7.297350 5.170055 1.400753 2.404869 0.000000 2.419783 4.937533 4.620196 5.182476 4.385782 3.883644 4.931324 6.525599 2.848471 2.469268 7.420230 7.301485 8.873002 8.820711 9.286665 6.075702 5.110839 7.203014 4.343337 2.462742 1.411087 1.402516 0.000000 7.384644 2.620356 5.252890 2.807864 2.839157 5.223102 4.164512 2.180140 4.361018 5.333526 3.364097 1.108145 3.922527 2.157497 3.470850 4.861322 2.896675 4.548341 6.638016 5.087166 6.682419 6.473174 7.194562 0.000000 7.186840 2.472960 6.017799 3.001774 3.213186 5.525444 4.329726 2.164547 4.480237 5.467107 3.156433 1.107349 3.550763 2.170401 2.857010 4.877347 4.001031 4.404224 6.812560 5.047204 6.705898 6.361659 7.115610 1.781446 0.000000 10.208550 6.095077 6.978652 4.561053 5.938184 6.338881 4.828511 3.392632 6.947607 7.122010 2.158753 3.915393 1.107186 3.467832 2.189397 4.045653 6.757121 2.675563 6.892856 8.018398 8.321118 9.077036 9.247099 4.916422 4.278511 0.000000 10.507654 6.106629 6.552243 4.453727 5.780108 6.302076 4.820899 3.221066 7.001051 7.226823 2.155804 3.581672 1.110459 2.853987 2.167968 4.164991 6.197399 2.873936 7.007577 8.162595 8.551820 9.328517 9.538904 4.317169 4.337653 1.770359 0.000000 9.694702 4.911216 6.502282 4.186622 4.915661 6.525018 5.178926 2.939524 6.411290 7.084465 3.087967 2.190503 2.700837 1.108792 2.172430 5.235080 4.945376 4.356569 7.681142 7.342764 8.489262 8.685312 9.228069 2.442496 3.086295 3.762948 2.610691 0.000000 9.457324 4.635210 7.488967 4.757829 5.169435 7.310298 5.983079 3.521753 6.625569 7.545260 3.947931 2.173876 3.477433 1.106587 2.194912 6.214215 5.409393 5.355497 8.560681 7.275384 8.880710 8.641972 9.392370 2.513935 2.429232 4.342725 3.815216 1.782069 0.000000 9.410088 4.955858 7.512217 4.512105 5.391956 6.880600 5.405784 3.191493 6.561510 7.205313 2.950265 2.731006 2.186664 2.173837 1.108310 5.246081 6.231616 4.165074 7.826976 7.310495 8.429908 8.508612 9.041363 3.769519 2.614912 2.468927 3.082007 3.087376 2.558438 0.000000 10.864019 6.191176 8.171457 5.461563 6.441922 7.792432 6.276299 4.026593 7.765476 8.348475 3.511702 3.500800 2.183085 2.196303 1.106051 5.935409 6.959486 4.681347 8.708639 8.638851 9.662406 9.897740 10.392497 4.326469 3.819445 2.591234 2.424020 2.556304 2.514577 1.782656 0.000000 8.151285 5.844297 3.539786 3.447292 4.733464 2.760443 2.180161 3.928968 4.871450 4.086866 3.427751 5.463120 4.663583 6.208952 5.968873 1.092050 5.477409 2.152572 2.479467 6.201334 4.958617 6.769232 6.277615 5.931809 5.956380 4.731843 4.910935 6.225869 7.273242 6.198475 6.830533 0.000000 5.054334 2.702100 3.861749 3.515791 2.194760 4.273303 4.347923 4.362126 2.742102 3.765111 5.696328 4.352403 6.865155 5.684667 6.844409 5.668013 1.105217 6.230371 5.765619 3.070310 4.762633 4.220986 4.975390 3.554616 4.583272 7.747238 7.224449 5.772175 6.022055 7.005536 7.798704 6.450406 0.000000 6.542829 2.784809 3.864549 2.806351 2.207281 4.322577 3.842097 3.170781 3.497778 4.370619 4.417185 3.040206 5.413600 4.157684 5.392556 4.897502 1.106465 5.137222 5.820031 4.276566 5.657152 5.563897 6.184691 2.152516 3.628010 6.395047 5.632499 4.068238 4.591327 5.757104 6.271057 5.802988 1.801914 0.000000 5.939218 3.433577 2.279178 2.788144 2.185933 3.062054 3.186266 3.780790 2.787118 3.192194 4.850873 4.290705 6.144184 5.516540 6.501722 4.388897 1.101720 5.090951 4.482727 3.776939 4.377011 4.789397 5.078405 3.683554 4.839215 6.995847 6.345246 5.394395 6.140703 6.838223 7.454416 5.053865 1.803938 1.788357 0.000000 9.586760 6.185618 5.357082 3.924053 5.474005 4.719753 3.437062 3.443460 6.152862 5.852823 2.169670 4.712461 2.676431 4.872945 4.173220 2.167057 6.244288 1.097107 4.886124 7.433378 6.942840 8.286172 8.109486 5.478515 5.261809 2.477219 2.853402 4.894299 5.947268 4.518358 4.812577 2.474471 7.311737 6.163663 6.113434 0.000000 7.595108 6.354157 2.633297 4.226063 5.013847 2.175139 2.826164 5.193332 4.690804 3.505308 5.113503 6.663125 6.488409 7.637319 7.683217 2.711040 5.486827 4.038205 1.101341 5.938103 4.007709 6.204846 5.418421 6.856401 7.149765 6.697266 6.676871 7.581177 8.652355 7.920501 8.602479 2.037232 6.279343 6.077730 4.780616 4.476182 0.000000 6.574414 5.916224 3.442879 4.174168 4.813380 2.208653 2.885594 5.223713 4.145647 2.898372 5.252873 6.660794 6.656480 7.785411 7.714677 2.975260 5.711234 4.272639 1.104276 5.185325 3.077278 5.251676 4.383752 6.981277 6.873838 6.727663 7.119461 7.983054 8.733340 7.696608 8.707721 2.491215 6.387155 6.439569 5.270604 4.775590 1.797882 0.000000 6.398239 6.323919 2.720397 4.746027 5.027675 2.190412 3.529307 5.997571 4.200550 2.803662 6.253472 7.345858 7.732170 8.548250 8.747098 3.975984 5.502632 5.376037 1.104690 5.173075 2.717997 5.086246 4.064155 7.408194 7.668607 7.991026 8.055478 8.599975 9.468432 8.853479 9.751813 3.537201 6.030711 6.343786 4.814906 5.972520 1.766996 1.790433 0.000000 2.652700 2.287978 5.178508 4.128522 2.729276 4.707992 4.877088 5.056097 2.174788 3.442291 6.352885 5.106300 7.542252 6.615980 7.408938 6.202074 3.396492 6.818079 5.980849 1.091070 3.906143 2.173346 3.447052 4.788291 4.699783 8.150302 8.264701 7.154874 6.863531 7.117255 8.454485 6.930614 2.960423 4.175680 4.105909 7.881386 6.855974 6.149201 6.211540 0.000000 4.568583 5.758750 3.648371 4.980614 4.760285 2.815448 4.156958 6.350561 3.443350 2.184703 6.911101 7.489596 8.417138 8.886546 9.170378 4.992046 5.449952 6.309903 2.565054 3.908508 1.093052 3.390399 2.153394 7.508154 7.541447 8.690372 8.950795 9.143407 9.662232 9.067962 10.248891 4.855889 5.679979 6.465522 5.052713 7.060562 3.606143 2.646506 2.054492 4.998636 0.000000 5.581330 0.987753 5.199295 2.935383 2.031472 4.958831 4.294478 3.072441 3.196705 4.492641 4.474247 2.452234 5.329116 3.840921 4.895538 5.364906 2.474053 5.431811 6.444151 3.463921 5.637349 4.855670 5.812700 1.976251 2.189112 6.143576 5.953853 4.373582 3.991918 4.794796 5.850498 6.375592 2.647969 2.398666 3.536366 6.472808 6.963867 6.706932 7.051614 2.935982 6.619194 0.000000 6.128563 5.332027 0.994345 3.993906 3.890962 2.044702 3.272698 5.278706 3.449797 2.607642 5.892282 6.348351 7.364700 7.562954 8.164695 4.198241 3.686623 5.431615 2.622465 4.502066 3.198554 4.825694 4.318412 6.069517 6.841572 7.945977 7.544983 7.442232 8.385132 8.448187 9.150458 4.253751 4.146324 4.496735 2.755218 6.257566 2.917098 3.657593 2.463712 5.351234 3.283897 5.813132 0.000000 2.650690 5.983466 5.493516 6.245810 5.478867 4.778510 5.906644 7.585444 3.941744 3.468287 8.430828 8.378213 9.883019 9.895331 10.321846 6.971715 6.166930 8.137795 4.985690 3.446779 2.195829 2.172981 1.093489 8.283017 8.159997 10.205575 10.559140 10.314533 10.462314 10.041750 11.427753 7.064411 5.973164 7.250567 6.090919 8.995565 6.058496 4.944740 4.536515 4.340055 2.504842 6.859965 5.071520 0.000000 C20H21FO2 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 0 291.21120319999983 AuxInfo=1/0/N:19,17,15,14,13,12,18,23,16,21,20,11,22,8,10,7,9,4,6,5,1,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44FOOC3CCC3C3C3C3C3CCCCC3CC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s4s6;s4;s5;s6s9;s8;s8;s11;s12;s13s14;s7;s5;s11s16;s6;s9;s10;s1s20;s21s22;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s19;s19;s19;s20;s21;s2;s3;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4648686 0.1816642 0.1473482 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= 83167 LenC2= 14501 LenP2D= 46364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.75D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1023.30596450733 -1023.40839604422 -0.102431536887 -1023.68043303524 -0.272036991017 -1023.70504237314 -0.024609337901 -1023.71323048448 -0.008188111339 -1023.71371652314 -0.000486038664 -1023.71375635680 -0.000039833657 -1023.71376312396 -0.000006767166 -1023.71380189885 -0.000038774890 -1023.71380206786 -0.000000169009 -1023.71380230491 -0.000000237048 -1023.71380261720 -0.000000312289 -1023.71380263302 -0.000000015818 -1023.71380263426 -0.000000001239 -1023.71380263443 -0.000000000170 -1023.71380263444 -0.000000000012 -1023.71380263437 0.000000000066 -1023.71380263 17 1.018574922680e+03 -6.329878247112e+03 2.316937520593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448772. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 4.49D+02 8.96D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.04D+02 1.44D+00. 132 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 4.67D-01 4.46D-02. 132 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.55D-04 1.02D-03. 79 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.52D-08 1.58D-05. 10 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 5.04D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.02D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 620 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.657 -2.950 226.290 2.367 -9.583 142.084 470.721 3.099 451.859 13.049 -16.516 253.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5519.400S 2017-10-14T02:46:19.000+02:00 -24.26673 -18.76066 -18.75954 -9.98545 -9.97535 -9.97413 -9.92299 -9.91953 -9.91750 -9.91619 -9.91440 -9.91416 -9.91089 -9.90885 -9.90767 -9.90097 -9.89835 -9.89764 -9.89628 -9.89510 -9.89491 -9.89342 -9.88739 -1.09424 -0.93304 -0.92355 -0.79884 -0.78479 -0.74728 -0.72220 -0.71484 -0.69310 -0.67755 -0.66442 -0.65279 -0.64432 -0.59619 -0.58447 -0.56844 -0.55061 -0.54679 -0.52877 -0.51134 -0.48464 -0.47438 -0.46279 -0.45068 -0.43520 -0.42821 -0.42232 -0.41769 -0.40586 -0.39716 -0.39438 -0.38867 -0.38596 -0.38160 -0.37794 -0.37370 -0.36229 -0.36007 -0.35475 -0.34874 -0.34267 -0.33465 -0.33100 -0.32757 -0.32292 -0.31247 -0.30669 -0.29872 -0.29542 -0.29059 -0.28520 -0.28354 -0.27094 -0.26671 -0.23614 -0.23210 -0.22149 -0.21399 -0.21148 -0.20617 -0.05355 -0.04882 -0.03439 -0.02589 0.04097 0.04691 0.05474 0.06843 0.08109 0.08701 0.09572 0.09954 0.10768 0.11274 0.11533 0.11814 0.12420 0.12839 0.13360 0.13445 0.14152 0.14626 0.15272 0.15338 0.16087 0.16712 0.16810 0.17359 0.17903 0.17970 0.18166 0.19287 0.19671 0.20084 0.20369 0.20675 0.21284 0.21840 0.22371 0.23191 0.24071 0.25208 0.25564 0.26071 0.26591 0.27222 0.27538 0.27677 0.28296 0.28746 0.29154 0.30207 0.30656 0.31990 0.32270 0.32683 0.33381 0.33973 0.34601 0.35187 0.35429 0.36217 0.36330 0.36700 0.37508 0.37967 0.38125 0.38713 0.38898 0.39504 0.40133 0.40792 0.41031 0.41534 0.42077 0.42442 0.43503 0.44111 0.44841 0.45456 0.45598 0.46091 0.47355 0.48394 0.49030 0.49367 0.50101 0.50656 0.51628 0.52683 0.53827 0.54726 0.56559 0.56997 0.57158 0.58438 0.59647 0.60697 0.61663 0.62661 0.64048 0.64944 0.65083 0.66478 0.69067 0.69600 0.71361 0.73085 0.74573 0.75563 0.77962 0.80020 0.80643 0.81843 0.86742 0.87149 0.87641 0.88714 0.89510 0.91404 0.91712 0.92544 0.93949 0.94488 0.95490 0.96568 0.96838 0.97567 0.99009 0.99597 1.00686 1.01244 1.01902 1.03785 1.07462 1.09799 1.10149 1.10937 1.12002 1.12128 1.12925 1.13183 1.14438 1.16810 1.17322 1.19236 1.21269 1.22096 1.22738 1.23544 1.25985 1.27655 1.28471 1.30388 1.32547 1.33574 1.34939 1.38683 1.41811 1.44111 1.44926 1.48055 1.52750 1.72407 1.78053 1.94348 22.29353 22.40021 22.52277 22.54627 22.57511 22.60388 22.61475 22.62418 22.63454 22.64455 22.68216 22.68502 22.69430 22.70883 22.72385 22.73073 22.75378 22.78508 22.80182 22.84854 41.52580 41.56262 52.99882 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 F 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 -0.208030 -0.451717 -0.447173 0.221669 -0.198893 -0.145812 0.397590 0.094930 0.360993 0.321462 0.328434 -0.536453 -0.539484 -0.429193 -0.419212 -0.444381 -0.766557 -0.457305 -0.800705 -0.555970 -0.369550 0.346288 -0.423603 0.190200 0.251348 0.226861 0.218782 0.202971 0.207873 0.207976 0.210325 0.239342 0.236174 0.210259 0.296931 0.232199 0.247814 0.234087 0.213077 0.311579 0.243639 0.350921 0.335887 0.254428 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 F O O C C C C C C C C C C C C C C C C C C C C -0.208030 -0.100795 -0.111286 0.221669 -0.198893 -0.145812 0.397590 0.094930 0.360993 0.321462 0.328434 -0.094906 -0.093841 -0.018349 -0.000911 -0.205039 -0.023193 -0.225106 -0.105726 -0.244391 -0.125911 0.346288 -0.169175 0.00000 7.77801229e-01 7.25161365e-01 4.40297663e-01 2.86657266e+02 -2.94982118e+00 2.26290196e+02 2.36701005e+00 -9.58310041e+00 1.42083926e+02 -6.6173 -0.0010 -0.0008 -0.0005 6.4444 7.9023 40.8146 53.9852 85.4301 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7805 53.9814 85.4296 100.7164 132.9908 144.9770 161.2328 181.7061 205.0237 224.4969 251.1378 254.4983 262.8702 277.5752 284.7670 294.2328 313.0298 320.6051 327.3674 334.6138 344.3954 366.8840 381.3731 401.0642 422.1501 442.1209 444.8910 463.3078 476.0522 507.2447 508.2456 559.7069 573.4440 583.6764 598.9333 608.2146 622.4138 647.4328 674.8455 718.2557 747.8206 769.2296 771.1543 798.9718 816.0699 832.2413 843.8150 849.7581 869.0187 893.1598 901.9107 909.8011 917.5622 925.3515 941.7052 960.4478 975.9290 1013.7629 1030.2470 1045.5072 1051.9149 1068.6130 1073.1644 1085.9240 1099.2955 1103.5517 1123.5363 1134.7529 1152.8424 1158.4408 1184.5590 1196.3609 1203.1547 1216.0836 1230.3089 1247.8124 1252.5901 1259.4698 1266.9979 1297.6346 1317.8484 1322.5616 1336.0714 1345.9879 1351.2754 1361.9287 1378.8697 1385.0160 1388.7286 1403.7084 1413.3844 1450.8974 1457.2774 1464.6084 1467.3332 1473.6907 1475.5412 1479.4587 1484.6178 1489.8447 1502.9678 1581.7217 1598.7727 1607.7111 1614.5545 2957.1513 2963.4478 2975.9034 2978.5188 2981.5685 2993.3001 3016.7524 3019.4296 3040.7806 3049.7041 3071.4417 3079.9499 3103.1466 3107.3187 3117.5265 3157.6238 3173.3892 3179.6406 3195.2311 3516.3298 3597.1432 5.4680 3.6612 4.6870 3.0019 3.0926 5.4359 4.1516 3.7464 3.1635 3.5791 2.0369 1.5288 3.1905 1.5531 3.0018 2.3876 1.3251 2.4507 2.8966 2.9495 2.8232 2.0285 2.4316 3.6682 3.6264 3.6159 3.2268 3.5648 4.2571 3.3085 4.0197 4.8397 3.5585 4.0373 3.6485 3.6223 4.1292 4.6323 4.4426 4.7584 3.9576 3.0258 3.7878 1.8984 1.6323 2.9808 2.4620 1.5678 3.1291 2.4592 1.5680 2.4426 1.5684 2.7870 1.3611 1.3848 2.5710 2.4836 1.9997 3.8010 1.6339 1.9450 2.4216 1.8776 1.6683 1.6646 1.7411 1.1698 1.6141 1.5177 1.7852 2.8804 2.3071 1.7073 1.7541 3.8434 1.3483 1.5087 1.4039 1.4996 2.1906 1.7033 1.8764 1.4132 2.8504 2.0155 1.2424 1.2363 9.4286 3.8574 3.6635 1.3098 1.0716 1.1042 1.3704 1.1958 1.2327 1.8976 1.1299 1.1598 1.1933 6.6882 7.7131 7.4026 7.4511 1.0640 1.0586 1.0358 1.0646 1.0626 1.0373 1.0961 1.0968 1.0987 1.1039 1.0996 1.0982 1.0999 1.0992 1.0896 1.0873 1.0927 1.0967 1.0917 1.0657 1.0661 0.0054 0.0063 0.0202 0.0179 0.0322 0.0673 0.0636 0.0729 0.0783 0.1063 0.0757 0.0583 0.1299 0.0705 0.1434 0.1218 0.0765 0.1484 0.1829 0.1946 0.1973 0.1609 0.2084 0.3476 0.3808 0.4164 0.3763 0.4508 0.5684 0.5015 0.6118 0.8933 0.6894 0.8104 0.7711 0.7895 0.9425 1.1440 1.1921 1.4463 1.3040 1.0549 1.3272 0.7140 0.6405 1.2164 1.0329 0.6670 1.3923 1.1559 0.7515 1.1912 0.7780 1.4060 0.7111 0.7527 1.4427 1.5038 1.2506 2.4480 1.0652 1.3086 1.6432 1.3045 1.1879 1.1944 1.2950 0.8875 1.2639 1.2000 1.4759 2.4290 1.9677 1.4876 1.5644 3.5258 1.2464 1.4101 1.3279 1.4878 2.2415 1.7554 1.9735 1.5085 3.0666 2.2026 1.3917 1.3973 10.7135 4.4782 4.3119 1.6246 1.3408 1.3955 1.7384 1.5301 1.5813 2.4471 1.4673 1.5167 1.5881 9.8587 11.6159 11.2733 11.4440 5.4821 5.4776 5.4046 5.5648 5.5655 5.4760 5.8774 5.8914 5.9856 6.0489 6.1116 6.1380 6.2404 6.2530 6.2395 6.3875 6.4833 6.5329 6.5668 7.7637 8.1276 0.2326 0.4210 0.6483 0.5078 5.1324 1.2503 2.5546 3.8659 5.7762 6.7386 16.2592 19.9820 10.8982 84.1578 18.8293 15.7342 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