Gaussian 09 GINC-KIMIK2132 CBGUSER 000059492 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:19,22,20,21,17,18,6,7,12,13,15,16,9,14,5,11,10,8,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,17.3,20.1/rA:47OOO1NCCCCCC3CCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s2;s11;s11;s9;s4s12;s4s13;s14;s14;s4;s17;s18;s20s21;s5;s6;s6;s7;s7;s9;s9;s11;s1;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2107.inp" -scrdir="/scratch/" chk=000059492.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 000059492 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 8 31 10 11 10 15 16 19 6 7 8 23 7 24 25 26 27 9 10 14 28 29 12 13 30 15 32 33 16 34 35 17 18 36 37 38 39 20 40 21 41 42 43 44 22 45 22 46 47 1.4272 0.9717 1.3698 1.4219 1.2251 1.47 1.47 1.4627 1.4864 1.4864 1.5127 1.0829 1.5005 1.0822 1.0842 1.084 1.0826 1.5456 1.5276 1.5127 1.0988 1.0994 1.526 1.5254 1.0981 1.5283 1.0967 1.0983 1.5282 1.0985 1.0953 1.3845 1.3844 1.098 1.0967 1.0981 1.0969 1.3948 1.0858 1.3949 1.0861 1.0959 1.0957 1.0957 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 10 15 15 16 6 6 7 7 8 5 5 7 7 24 5 5 6 6 26 1 1 1 5 5 9 8 8 8 14 14 28 2 2 3 2 2 2 12 12 13 11 11 11 15 15 32 11 11 11 16 16 34 9 9 17 4 4 4 12 12 36 4 4 4 13 13 38 14 14 20 14 14 21 4 4 4 42 42 43 17 17 22 18 18 22 20 20 21 1 2 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 31 11 16 19 19 8 23 8 23 23 24 25 24 25 25 26 27 26 27 27 5 9 10 9 10 10 14 28 29 28 29 29 3 8 8 12 13 30 13 30 30 15 32 33 32 33 33 16 34 35 34 35 35 17 18 18 12 36 37 36 37 37 13 38 39 38 39 39 20 40 40 21 41 41 42 43 44 43 44 44 22 45 45 22 46 46 21 47 47 108.7257 115.9381 111.2567 110.4701 110.4747 118.2639 118.405 118.2522 117.4743 113.8639 120.5535 117.5223 118.1279 117.5558 113.359 117.6805 120.2371 117.5309 117.9992 113.5481 107.8837 108.2067 107.3196 110.2134 111.3883 111.6598 114.9303 110.2637 109.4216 109.0339 107.7848 104.9029 125.107 110.7285 124.1643 109.9996 109.0041 108.9336 110.2411 108.4837 110.1616 111.3057 109.6963 109.7351 110.1883 110.1002 105.6614 111.3453 109.771 111.7145 109.7665 108.4191 105.655 119.2373 119.2417 121.521 111.0733 110.8655 109.7769 109.5997 108.1306 107.281 111.0679 110.8787 109.718 109.6081 108.1635 107.2918 119.2434 121.4483 119.3071 119.2279 121.3505 119.4216 112.2073 110.5587 110.5606 108.3611 108.3581 106.597 119.9976 120.0005 120.0019 120.0049 119.9989 119.9962 120.0052 120.0032 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 11 11 10 10 10 16 16 16 19 19 19 15 15 15 19 19 19 15 15 15 16 16 16 8 8 23 23 8 8 23 23 6 6 6 7 7 7 23 23 23 24 24 25 25 1 1 1 5 5 5 10 10 10 1 1 5 5 9 9 8 8 28 28 29 29 2 2 2 13 13 13 30 30 30 2 2 2 12 12 12 30 30 30 11 11 11 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 9 9 18 18 9 9 17 17 14 14 40 40 14 14 41 41 17 17 45 45 18 18 46 46 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 8 8 8 10 10 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 9 10 3 8 12 13 30 12 36 37 12 36 37 13 38 39 13 38 39 42 43 44 42 43 44 24 25 24 25 26 27 26 27 1 9 10 1 9 10 1 9 10 26 27 26 27 14 28 29 14 28 29 14 28 29 2 3 2 3 2 3 17 18 17 18 17 18 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 4 36 37 4 36 37 4 36 37 4 38 39 4 38 39 4 38 39 20 40 20 40 21 41 21 41 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 47 -172.8829 67.8864 -52.7488 -29.9952 150.1366 179.8029 -59.2163 61.0176 58.9705 -63.143 178.5047 -177.9473 59.9392 -58.4131 -58.9382 63.1914 -178.4719 177.9822 -59.8882 58.4485 -61.7666 59.331 177.1383 61.7692 -177.1332 -59.3258 -1.5084 144.2585 -145.8941 -0.1272 -144.3407 1.5494 -1.4874 144.4027 32.4917 150.4394 -85.0461 -37.4333 80.5144 -154.971 178.4289 -63.6235 60.8911 141.6156 -0.3282 -0.2031 -142.147 -57.8936 178.3973 63.5085 -175.6421 60.6488 -54.24 59.9996 -63.7096 -178.5984 -178.0146 2.1157 -60.1361 119.9942 63.5613 -116.3084 -89.9726 89.9941 34.3866 -145.6466 147.7383 -32.295 172.8593 -64.9287 50.732 52.624 174.8361 -69.5032 -68.0797 54.1323 169.793 -173.4505 -51.694 65.165 -52.6176 69.1389 -174.002 67.0752 -171.1683 -54.3092 -55.9881 66.8583 -176.5007 -177.9152 -55.0688 61.5722 65.9276 -171.226 -54.585 55.9578 -66.9074 176.4157 -65.8013 171.3335 54.6566 179.2441 56.3789 -60.298 179.9871 -0.4036 0.0211 179.6305 -179.9819 0.0389 -0.0159 -179.9952 -0.018 179.9115 -179.6358 0.2937 0.0076 179.9996 179.9873 -0.0207 0.0101 179.9942 -179.9194 0.0647 -0.0049 -179.989 -179.9969 0.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14481 LenP2D= 45244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.56D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00419 0.00572 0.00649 0.00663 0.00689 0.00812 0.00867 0.01043 0.01320 0.01634 0.01838 0.02046 0.02075 0.02157 0.02159 0.02159 0.02165 0.02186 0.02228 0.02259 0.02295 0.02359 0.02423 0.03189 0.03230 0.03345 0.03713 0.03988 0.04229 0.04283 0.04466 0.04610 0.04801 0.05065 0.05127 0.05340 0.05483 0.05649 0.05983 0.06120 0.06205 0.06630 0.07070 0.07270 0.07537 0.07745 0.07780 0.08176 0.08698 0.09044 0.09129 0.09302 0.09517 0.09775 0.10716 0.10937 0.12319 0.12994 0.13830 0.14572 0.15228 0.15692 0.15924 0.15991 0.15997 0.16000 0.16000 0.16001 0.16006 0.16028 0.16106 0.16344 0.17207 0.17257 0.17278 0.18660 0.20835 0.22001 0.22030 0.22760 0.23368 0.23557 0.25112 0.25534 0.26105 0.26697 0.27905 0.28307 0.28672 0.29441 0.29656 0.29745 0.30031 0.31112 0.31858 0.32985 0.33763 0.33847 0.33860 0.33868 0.33894 0.33902 0.33953 0.34032 0.34056 0.34080 0.34143 0.34161 0.34248 0.34441 0.34706 0.34908 0.35264 0.35266 0.35282 0.35326 0.35327 0.35505 0.35550 0.35676 0.35707 0.35738 0.36783 0.40713 0.41822 0.42381 0.43110 0.46178 0.46632 0.46830 0.48094 0.50149 0.53168 0.88070 RFO step: Lambda=-1.13377443D-07. 1 2 0.00106693 0.00000051 0.00000026 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.76667 1.88702 2.59874 2.85020 2.37935 2.80045 2.80143 2.78904 2.89524 2.89570 2.90654 2.06983 2.90615 2.06624 2.06680 2.06719 2.06605 2.95385 2.91649 2.87279 2.08775 2.08987 2.89324 2.90327 2.09251 2.91974 2.08902 2.08816 2.91816 2.08870 2.08694 2.68192 2.68363 2.12301 2.08889 2.12230 2.08874 2.67145 2.07402 2.66944 2.06909 2.11620 2.08762 2.08743 2.67166 2.07168 2.67356 2.07149 2.07117 1.86938 2.04341 1.94671 1.96012 1.96103 2.10493 2.03959 2.08417 2.04731 1.97075 2.04739 2.05919 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2.66948 2.06906 2.11619 2.08764 2.08746 2.67166 2.07168 2.67353 2.07149 2.07118 1.86934 2.04321 1.94665 1.96020 1.96102 2.10493 2.03968 2.08414 2.04744 1.97059 2.04756 2.05917 2.02992 2.07408 2.01296 2.06253 2.03818 2.07407 2.02754 2.01808 1.91333 1.90908 1.87318 1.92223 1.90184 1.94343 2.00148 1.88184 1.83725 1.92299 1.93457 1.88010 2.17455 1.96896 2.13965 1.86141 1.91910 1.87034 1.94370 1.94509 1.92178 1.90838 1.92532 1.90781 1.92221 1.90614 1.89378 1.90748 1.90453 1.92629 1.90603 1.91949 1.89981 2.10402 2.11041 2.06874 1.93474 1.94424 1.89478 1.90804 1.91043 1.87024 1.93434 1.94430 1.89505 1.90742 1.91097 1.87044 2.11069 2.08013 2.09235 2.10587 2.07511 2.10220 1.97978 1.91466 1.91379 1.88458 1.88414 1.88428 2.09521 2.09340 2.09456 2.10010 2.09049 2.09259 2.08576 2.09859 2.09882 -2.08437 2.08948 -0.02119 -0.00697 3.12652 2.73526 -1.43827 0.65033 1.03701 -1.09185 3.13600 -3.02690 1.12742 -0.92791 -1.03733 1.09050 -3.13691 3.02703 -1.12832 0.92745 -1.10355 1.00537 3.07191 1.10802 -3.06625 -0.99971 -0.04412 2.48770 -2.55321 -0.02139 -2.45548 0.07658 0.03263 2.56469 0.62722 2.72859 -1.41806 -0.60900 1.49236 -2.65428 -3.12394 -1.02257 1.11397 2.52310 -0.01029 -0.00401 -2.53741 -1.14142 2.99283 0.98949 3.03784 0.88891 -1.11443 0.92601 -1.22292 3.05693 3.10852 -0.04099 -1.10406 2.02961 1.01966 -2.12985 -1.87834 1.25849 0.24835 -2.89802 2.32771 -0.81866 3.06572 -1.10106 0.97989 0.97186 3.08827 -1.11397 -1.18170 0.93471 3.01566 -3.03135 -0.94816 1.13875 -0.97195 1.11124 -3.08503 1.19484 -3.00516 -0.91824 -0.99103 1.15886 -3.08068 -3.10932 -0.95944 1.08421 1.09583 -3.03747 -0.99383 0.98971 -1.15957 3.07978 -1.09256 3.04135 0.99752 3.10691 0.95764 -1.08620 3.13665 -0.01140 -0.00028 3.13484 -3.13392 0.00203 0.00300 3.13895 -0.00243 3.13355 -3.13751 -0.00153 -0.00302 -3.14074 -3.13888 0.00659 0.00243 3.13885 -3.13355 0.00288 0.00026 -3.13616 3.13798 0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000014 0.004743 0.001067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.849484e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 8 31 10 11 10 15 16 19 6 7 8 23 7 24 25 26 27 9 10 14 28 29 12 13 30 15 32 33 16 34 35 17 18 36 37 38 39 20 40 21 41 42 43 44 22 45 22 46 47 1.4641 0.9986 1.3752 1.5083 1.2591 1.4819 1.4825 1.4759 1.5321 1.5323 1.5381 1.0953 1.5379 1.0934 1.0937 1.0939 1.0933 1.5631 1.5433 1.5202 1.1048 1.1059 1.531 1.5363 1.1073 1.5451 1.1055 1.105 1.5442 1.1053 1.1044 1.4192 1.4201 1.1235 1.1054 1.1231 1.1053 1.4137 1.0975 1.4126 1.0949 1.1198 1.1047 1.1046 1.4138 1.0963 1.4148 1.0962 1.096 -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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 10 15 15 16 6 6 7 7 8 5 5 7 7 24 5 5 6 6 26 1 1 1 5 5 9 8 8 8 14 14 28 2 2 3 2 2 2 12 12 13 11 11 11 15 15 32 11 11 11 16 16 34 9 9 17 4 4 4 12 12 36 4 4 4 13 13 38 14 14 20 14 14 21 4 4 4 42 42 43 17 17 22 18 18 22 20 20 21 1 2 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 31 11 16 19 19 8 23 8 23 23 24 25 24 25 25 26 27 26 27 27 5 9 10 9 10 10 14 28 29 28 29 29 3 8 8 12 13 30 13 30 30 15 32 33 32 33 33 16 34 35 34 35 35 17 18 18 12 36 37 36 37 37 13 38 39 38 39 39 20 40 40 21 41 41 42 43 44 43 44 44 22 45 45 22 46 46 21 47 47 107.1074 117.0787 111.5384 112.3065 112.3589 120.6036 116.8599 119.414 117.3023 112.9154 117.307 117.9832 116.3072 118.8398 115.3345 118.162 116.7912 118.833 116.1759 115.6248 109.6308 109.383 107.3345 110.1336 108.954 111.3515 114.6605 107.8231 105.2537 110.1865 110.8515 107.7336 124.5959 112.8216 122.5807 106.6577 109.9441 107.1651 111.3667 111.4517 110.1064 109.3393 110.3121 109.305 110.1363 109.2125 108.5128 109.2896 109.1217 110.3684 109.2104 109.9805 108.8478 120.5563 120.9132 118.5299 110.8532 111.3993 108.5637 109.3261 109.4577 107.1512 110.8306 111.4 108.5774 109.2882 109.4923 107.1653 120.9327 119.1821 119.8842 120.6577 118.8922 120.4492 113.4315 109.7039 109.6517 107.9772 107.9526 107.963 120.0476 119.9418 120.0098 120.3266 119.7755 119.8975 119.5052 120.2409 120.2533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 11 11 10 10 10 16 16 16 19 19 19 15 15 15 19 19 19 15 15 15 16 16 16 8 8 23 23 8 8 23 23 6 6 6 7 7 7 23 23 23 24 24 25 25 1 1 1 5 5 5 10 10 10 1 1 5 5 9 9 8 8 28 28 29 29 2 2 2 13 13 13 30 30 30 2 2 2 12 12 12 30 30 30 11 11 11 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 9 9 18 18 9 9 17 17 14 14 40 40 14 14 41 41 17 17 45 45 18 18 46 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 8 8 8 10 10 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 9 10 3 8 12 13 30 12 36 37 12 36 37 13 38 39 13 38 39 42 43 44 42 43 44 24 25 24 25 26 27 26 27 1 9 10 1 9 10 1 9 10 26 27 26 27 14 28 29 14 28 29 14 28 29 2 3 2 3 2 3 17 18 17 18 17 18 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 4 36 37 4 36 37 4 36 37 4 38 39 4 38 39 4 38 39 20 40 20 40 21 41 21 41 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 -119.4107 119.732 -1.208 -0.3642 179.1605 156.6145 -82.513 37.1454 59.4148 -62.5665 179.6767 -173.4305 64.5881 -53.1687 -59.4305 62.4871 -179.7298 173.4433 -64.6391 53.144 -63.2167 57.6143 176.0213 63.4981 -175.6709 -57.2639 -2.5201 142.5295 -146.2899 -1.2403 -140.6886 4.3817 1.8772 146.9476 35.938 156.34 -81.2536 -34.8857 85.5163 -152.0773 -178.9828 -58.5809 63.8255 144.5872 -0.5666 -0.2151 -145.3688 -65.4144 171.4611 56.6703 174.0346 50.9101 -63.8807 53.0532 -70.0713 175.1379 178.1306 -2.3338 -63.229 116.3067 58.4404 -122.0239 -107.5866 72.11 14.2593 -166.0441 133.4232 -46.8802 175.6457 -63.0929 56.1427 55.6867 176.9481 -63.8163 -67.7034 53.5579 172.7936 -173.6862 -54.3252 65.2421 -55.6902 63.6708 -176.7619 68.4633 -172.1757 -52.6083 -56.7823 66.4031 -176.5105 -178.1501 -54.9647 62.1216 62.7777 -174.0369 -56.9505 56.702 -66.4434 176.4552 -62.6042 174.2505 57.1491 178.009 54.8637 -62.2377 179.7 -0.6726 -0.0038 179.6236 -179.545 0.1269 0.1576 179.8295 -0.1419 179.5377 -179.7667 -0.0871 -0.1668 -179.9519 -179.8336 0.3813 0.1336 179.8456 -179.5458 0.1661 0.0192 -179.6927 179.804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:19,22,20,21,17,18,6,7,12,13,15,16,9,14,5,11,10,8,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,17.3,20.1/rA:47OOO1NCCCCCC3CCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s2;s11;s11;s9;s4s12;s4s13;s14;s14;s4;s17;s18;s20s21;s5;s6;s6;s7;s7;s9;s9;s11;s1;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.595440 0.000000 2.663783 2.303802 0.000000 7.180252 4.185745 5.355372 0.000000 2.377239 2.898766 3.478079 5.912221 0.000000 2.758154 3.919258 3.939891 6.177105 1.486407 0.000000 2.789583 4.378002 4.660474 7.190153 1.486407 1.500520 0.000000 1.427213 2.385620 2.436498 6.174695 1.512727 2.574345 2.574188 0.000000 2.409235 2.955931 3.484857 7.036077 2.508597 3.832392 3.279744 1.545636 0.000000 2.380896 1.369789 1.225126 5.092799 2.511460 3.333011 3.847664 1.527616 2.542748 0.000000 4.692290 1.421914 2.773049 2.922338 3.941575 4.644884 5.409795 3.641161 4.374331 2.366861 0.000000 5.966495 2.415546 4.250769 2.472263 4.833507 5.659979 6.274963 4.741984 5.171323 3.684192 1.526028 0.000000 4.772535 2.400245 3.079344 2.472145 3.826300 4.038353 5.136143 3.928778 5.049001 2.849229 1.525372 2.503239 0.000000 2.942037 3.624795 3.636305 7.805677 3.886177 5.075960 4.621554 2.578450 1.512717 3.081627 4.941984 5.788196 5.832794 0.000000 7.171720 3.765741 5.210856 1.469995 6.038265 6.623672 7.438118 6.049032 6.637452 4.882034 2.521742 1.528280 2.899780 7.231751 0.000000 6.245463 3.756470 4.339653 1.470000 5.291953 5.350351 6.536550 5.454964 6.545616 4.306774 2.521753 2.900237 1.528228 7.266605 2.426652 0.000000 3.955014 3.507780 3.711711 7.494389 4.715839 5.959880 5.704683 3.389765 2.500182 3.289014 4.622457 5.310518 5.785611 1.384470 6.704578 7.075707 0.000000 3.177216 4.877032 4.416696 9.043038 4.660385 5.638375 5.052840 3.389949 2.500165 4.094000 6.171092 7.122148 6.933169 1.384385 8.537478 8.385528 2.416062 0.000000 8.539772 5.613576 6.604000 1.462659 7.314452 7.455015 8.543107 7.597041 8.490265 6.471424 4.290913 3.771375 3.771333 9.219443 2.409174 2.409245 8.846460 10.447656 0.000000 4.920615 4.722674 4.550964 8.522704 6.025225 7.188598 6.947024 4.621617 3.781938 4.421860 5.673018 6.354145 6.875824 2.397706 7.647902 8.073812 1.394810 2.789880 9.803304 0.000000 4.320278 5.812338 5.142004 9.911855 5.981924 6.924396 6.422587 4.621711 3.781898 5.049253 6.992608 7.930735 7.865802 2.397540 9.296508 9.243145 2.789568 1.394924 11.269235 2.415876 0.000000 5.071766 5.748169 5.200137 9.678488 6.563094 7.608415 7.253494 5.127680 4.281153 5.185566 6.778338 7.597403 7.840500 2.768436 8.900824 9.103227 2.415730 2.416093 10.975854 1.394669 1.394871 0.000000 3.350028 2.659203 3.927621 5.335468 1.082910 2.216646 2.206201 2.187810 2.825396 2.814819 3.603959 4.187548 3.583885 4.264292 5.405342 4.966768 4.889751 5.239976 6.749903 6.265573 6.542554 6.978803 0.000000 2.464118 4.258649 3.656481 6.524715 2.239625 1.082181 2.225705 2.781979 4.183522 3.382196 4.906338 6.116430 4.227550 5.195708 7.009480 5.494734 6.086517 5.595350 7.745515 7.193054 6.782502 7.497787 3.123593 0.000000 3.812567 4.330047 4.602885 5.809676 2.207810 1.084240 2.220902 3.477031 4.703415 3.999027 4.806268 5.662058 3.948345 6.013419 6.449588 5.062590 6.803332 6.668183 6.994877 8.072857 7.959308 8.584980 2.502587 1.810286 0.000000 3.850749 5.012212 5.615884 7.508254 2.209398 2.220425 1.083995 3.478248 3.947172 4.708781 5.996410 6.658717 5.693018 5.369131 7.793646 7.012488 6.430030 5.833780 8.831873 7.713789 7.224357 8.057575 2.489693 3.095473 2.503157 0.000000 2.517043 4.948352 4.871244 8.079485 2.236518 2.224568 1.082567 2.776351 3.296300 4.195745 6.078039 7.049164 5.895184 4.420875 8.265473 7.337341 5.655301 4.554500 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0.21570 0.52010 0.20212 0.51284 0.21864 0.51911 0.25159 0.51873 0.24758 0.51405 0.22883 0.51420 0.25418 0.51331 0.24683 0.51930 0.25263 0.48895 0.14017 0.51653 0.27581 0.51336 0.26227 0.51372 0.25787 0.51638 0.23871 0.51974 0.29704 0.51985 0.25206 0.51945 0.29347 0.51950 0.25433 0.51997 0.22560 0.51968 0.21264 0.51799 0.29017 0.51695 0.25466 0.51687 0.25307 0.52113 0.24838 0.52088 0.24744 0.52048 0.24604 -1.6094 -1.6585 1.2292 2.6176 -116.5370 -127.3052 -136.4261 2.5493 0.1283 1.7058 10.2191 -0.5491 -9.6700 2.5493 0.1283 1.7058 38.1407 -36.6621 8.6060 10.9939 -24.3247 -43.9465 4.6475 4.4300 8.6518 16.3720 -7687.8066 -2534.5732 -653.9179 26.6282 -97.7424 -136.5831 34.7028 -24.4659 -10.3699 -1710.2601 -1505.0708 -525.4001 6.8019 -20.0556 2.3223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:19,22,20,21,17,18,6,7,12,13,15,16,9,14,5,11,10,8,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,17.3,20.1/rA:47OOO1NCCCCCC3CCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s2;s11;s11;s9;s4s12;s4s13;s14;s14;s4;s17;s18;s20s21;s5;s6;s6;s7;s7;s9;s9;s11;s1;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.662754 0.000000 2.679253 2.332966 0.000000 7.707887 4.259768 5.462907 0.000000 2.454013 2.949417 3.465995 6.795925 0.000000 2.931133 3.967809 3.913890 7.337960 1.532094 0.000000 2.899271 4.477706 4.673105 8.259787 1.532341 1.537871 0.000000 1.464059 2.432993 2.461710 6.636911 1.538074 2.666894 2.651173 0.000000 2.470990 2.965621 3.559465 7.154145 2.542453 3.949086 3.410372 1.563109 0.000000 2.423184 1.375194 1.259098 5.306226 2.507910 3.351549 3.892332 1.543340 2.565514 0.000000 4.883451 1.508262 2.793546 2.909855 4.336975 5.116031 5.858317 3.837309 4.380680 2.460565 0.000000 6.042337 2.437788 4.215510 2.492686 5.240099 6.212416 6.760719 4.827640 4.962056 3.683579 1.531036 0.000000 5.456245 2.493194 3.303928 2.492072 4.637154 4.995335 6.053866 4.523025 5.412792 3.192307 1.536342 2.533455 0.000000 3.070585 3.469267 3.684053 7.364396 3.924064 5.227873 4.815787 2.595633 1.520215 3.033378 4.578017 5.074072 5.850430 0.000000 7.347584 3.813164 5.193908 1.481936 6.629907 7.443687 8.150685 6.230005 6.461344 4.936216 2.509589 1.545060 2.931466 6.455798 0.000000 6.888896 3.847195 4.509896 1.482453 6.179594 6.496561 7.593547 6.004110 6.801760 4.592650 2.512454 2.932030 1.544224 7.062037 2.450893 0.000000 4.312184 3.521323 4.172600 6.809709 4.833391 6.212935 5.928230 3.596577 2.553211 3.545623 4.291359 4.418024 5.750417 1.419209 5.694477 6.747274 0.000000 3.108580 4.578038 4.097259 8.434687 4.710078 5.786077 5.339766 3.295530 2.558511 3.812194 5.600014 6.262281 6.800721 1.420114 7.550298 7.987426 2.440511 0.000000 9.112859 5.717188 6.756671 1.475894 8.253140 8.726291 9.703082 8.088047 8.601643 6.717959 4.317422 3.819085 3.818918 8.731404 2.456569 2.457753 8.087434 9.763608 0.000000 5.282817 4.643352 4.941388 7.433866 6.153684 7.464238 7.219496 4.809276 3.857196 4.601926 5.116267 5.163626 6.614540 2.464792 6.198905 7.412800 1.413669 2.824366 8.574232 0.000000 4.351011 5.485497 4.873239 8.944715 6.054209 7.109336 6.741521 4.584593 3.857725 4.806424 6.252277 6.807596 7.542926 2.461300 7.936564 8.554779 2.818433 1.412606 10.169219 2.443484 0.000000 5.302508 5.518908 5.255365 8.493365 6.676972 7.858657 7.572869 5.217370 4.371293 5.146535 6.046560 6.334616 7.464714 2.851102 7.331843 8.296429 2.449233 2.452613 9.621644 1.413784 1.414786 0.000000 3.425679 2.713484 3.937990 6.259525 1.095307 2.250197 2.255541 2.208458 2.809083 2.815966 4.047761 4.694541 4.341496 4.211372 6.097759 5.838779 4.859191 5.241534 7.714975 6.240846 6.540601 6.971972 0.000000 2.613916 4.265889 3.574456 7.587292 2.253860 1.093409 2.247452 2.839113 4.284647 3.363304 5.293320 6.564064 5.132589 5.353992 7.715379 6.581895 6.406333 5.686897 8.935572 7.538721 6.933543 7.772465 3.141953 0.000000 3.991949 4.356128 4.566032 7.193561 2.261851 1.093702 2.276812 3.565700 4.797781 4.004996 5.336674 6.356527 4.945343 6.119924 7.485427 6.371590 6.985116 6.789752 8.524616 8.270546 8.103019 8.770336 2.540256 1.848014 0.000000 3.953268 5.124853 5.644283 8.719851 2.264281 2.276903 1.093911 3.547826 4.044045 4.760729 6.499887 7.241710 6.648724 5.522735 8.641227 8.166637 6.557387 6.144011 10.152485 7.898306 7.556091 8.337771 2.551243 3.148428 2.592982 0.000000 2.546101 5.013578 4.829247 8.993590 2.248034 2.245832 1.093306 2.805581 3.439698 4.198059 6.418452 7.386918 6.732130 4.672021 8.795696 8.271006 5.940725 4.914629 10.442754 7.129865 6.296950 7.285680 3.143332 2.504761 3.149351 1.851061 0.000000 3.403683 2.733170 4.036234 6.676122 2.680381 4.208125 3.694290 2.172790 1.104792 2.865132 4.121317 4.413766 5.174987 2.165814 5.954327 6.519823 2.644293 3.454580 8.121492 4.051392 4.619461 4.862619 2.489942 4.757736 4.864466 4.103921 3.993960 0.000000 2.627145 3.978620 4.402121 8.184354 2.747392 4.022958 3.092134 2.139147 1.105911 3.478181 5.436050 6.014849 6.372211 2.175074 7.530123 7.808619 3.353088 2.796229 9.643354 4.553893 4.158183 4.879961 3.142683 4.390709 4.921114 3.614694 2.904141 1.785471 0.000000 4.860745 2.118200 2.468097 3.375381 4.867864 5.606707 6.351144 4.062804 4.594949 2.571037 1.107307 2.193222 2.180849 4.471005 2.835226 2.825564 4.136845 5.288103 4.606083 4.710439 5.745104 5.492563 4.783345 5.591711 5.962340 7.112836 6.757387 4.547466 5.673009 0.000000 0.998569 3.644522 2.045090 7.403238 3.088835 3.378068 3.707529 2.000181 3.108642 2.277665 4.622358 5.912737 5.137075 3.384695 7.084278 6.471886 4.467654 3.298797 8.747343 5.276343 4.325737 5.219943 3.998123 2.827543 4.356769 4.787897 3.426637 4.002413 3.480401 4.417889 0.000000 6.037781 2.704787 4.421382 3.447636 5.471353 6.623787 6.967438 4.843707 4.657579 3.840161 2.177422 1.105462 3.493915 4.518489 2.187518 3.925780 3.627324 5.712940 4.633516 4.252059 6.127788 5.506500 4.974160 6.970573 6.910341 7.461548 7.488378 4.104630 5.713928 2.499758 5.953179 0.000000 6.254136 2.630447 4.748113 2.760392 5.021825 6.003281 6.483357 4.910881 5.007989 3.997775 2.164191 1.105008 2.801827 5.390744 2.175295 3.338584 4.834561 6.687277 4.090223 5.759569 7.382787 6.986006 4.282589 6.521957 6.019586 6.810694 7.225451 4.278900 5.971168 3.094890 6.272953 1.794104 0.000000 5.670945 2.682498 3.933147 2.758241 4.366930 4.686366 5.717077 4.601608 5.468202 3.534591 2.166688 2.799232 1.105292 6.148816 3.335703 2.174744 6.111274 7.209407 4.088881 7.127494 8.086565 8.055592 3.878622 5.025781 4.446973 6.154922 6.531964 5.082817 6.341849 3.085045 5.523211 3.813895 2.613669 0.000000 4.992960 2.789761 2.795245 3.444958 4.445413 4.533643 5.750711 4.312191 5.449928 2.994370 2.181980 3.492205 1.104363 5.909918 3.922852 2.183965 6.027624 6.683420 4.631212 6.877859 7.456049 7.548937 4.393307 4.467133 4.526137 6.450734 6.346681 5.417231 6.343183 2.478294 4.558001 4.334255 3.815701 1.797208 0.000000 7.458455 4.182274 5.137197 2.161756 7.104216 7.910591 8.634402 6.488118 6.713292 5.101801 2.803562 2.190493 3.368757 6.475432 1.123451 2.757002 5.648087 7.423727 2.783028 5.920276 7.631579 6.946554 6.711882 8.049744 8.058145 9.229106 9.174308 6.348797 7.812906 2.671862 7.077407 2.493177 3.100617 4.045316 4.171468 0.000000 8.202292 4.607377 6.190718 2.112120 7.354730 8.255484 8.859238 7.006342 7.060716 5.821259 3.469434 2.178749 3.925966 7.035790 1.105393 3.397751 6.135762 8.195580 2.641680 6.585862 8.537286 7.813145 6.715575 8.616392 8.263625 9.261039 9.536354 6.432200 8.103144 3.845769 8.011913 2.532505 2.484592 4.143505 4.964686 1.793451 0.000000 6.979938 4.213644 4.401743 2.161927 6.660772 6.973452 8.079396 6.257981 7.057824 4.749808 2.804878 3.367988 2.188984 7.110504 2.756329 1.123073 6.760549 7.890353 2.784659 7.243453 8.305316 8.008913 6.463048 6.905233 6.973687 8.760005 8.642724 6.908824 8.094855 2.659653 6.427545 4.173730 4.046489 3.099686 2.488037 2.585788 3.755832 0.000000 7.487487 4.656213 5.188551 2.112684 6.647448 6.743388 7.963899 6.659323 7.590798 5.316532 3.473282 3.926828 2.178399 7.974385 3.397681 1.105311 7.756372 8.879429 2.643141 8.471733 9.508329 9.324824 6.308416 6.811855 6.463275 8.489541 8.692816 7.314617 8.544665 3.833569 7.066071 4.967582 4.147258 2.485696 2.530093 3.756002 4.211801 1.793243 0.000000 4.772754 3.135764 4.390486 6.133722 4.743210 6.186442 5.953002 3.755027 2.749713 3.576989 3.833767 3.660594 5.304058 2.176618 4.986326 6.253812 1.097526 3.434615 7.413822 2.179248 3.915950 3.442775 4.523027 6.529231 6.822740 6.466170 6.156186 2.387797 3.630393 3.906574 4.976904 2.824466 3.946121 5.546852 5.760355 5.097559 5.315891 6.403274 7.262634 0.000000 2.616604 4.995330 4.251229 9.027315 4.509028 5.392055 4.856765 3.217007 2.751924 4.024384 6.131186 6.949891 7.170837 2.172123 8.271638 8.451301 3.430051 1.094918 10.390636 3.919266 2.182188 3.446728 5.219442 5.202746 6.454084 5.693676 4.248638 3.800655 2.659365 5.868259 2.926685 6.520232 7.307809 7.524811 6.917479 8.192082 8.977660 8.382016 9.261075 4.334845 0.000000 9.358484 6.114684 6.857467 2.178710 8.776561 9.248991 10.249090 8.443052 8.959274 6.990207 4.629743 4.253126 4.254680 8.922615 2.799035 2.802519 8.232011 9.845871 1.119846 8.554031 10.115244 9.512620 8.340191 9.347433 9.135295 10.788215 10.909001 8.576365 10.033170 4.652161 8.894342 4.932010 4.760913 4.761405 4.931631 2.659253 3.065307 2.663908 3.070071 7.659938 10.504606 0.000000 9.772272 6.233627 7.522781 2.120877 8.792793 9.378575 10.249225 8.653142 9.009472 7.354772 4.910077 4.085380 4.605140 9.124862 2.691858 3.409421 8.364218 10.231105 1.104723 8.826864 10.611891 9.964928 8.155235 9.680372 9.165326 10.624266 11.019097 8.423201 10.042523 5.272575 9.478377 4.774762 4.218428 4.737586 5.523424 3.132158 2.398914 3.799117 3.643670 7.596320 10.919211 1.799475 0.000000 9.524153 6.247900 7.191767 2.120139 8.550219 8.850524 9.932475 8.534966 9.189464 7.189230 4.909595 4.605327 4.083090 9.445001 3.408082 2.689562 8.915132 10.468283 1.104619 9.482454 10.953998 10.499276 8.016295 9.049023 8.529935 10.347605 10.718498 8.722745 10.195733 5.266226 9.151663 5.525602 4.740739 4.217004 4.769883 3.796013 3.643591 3.129082 2.396786 8.250467 11.017152 1.799111 1.786975 0.000000 6.268354 5.107834 5.631073 7.308738 6.944572 8.284180 8.096006 5.672664 4.731046 5.297527 5.336324 5.107639 6.863135 3.454747 5.960478 7.473246 2.178844 3.920623 8.329687 1.096286 3.438700 2.179678 6.903793 8.404696 9.018614 8.728504 8.090568 4.733987 5.478296 4.927013 6.224337 4.089310 5.741981 7.392444 7.256720 5.620728 6.199976 7.281522 8.565258 2.507689 5.015517 8.264111 8.476169 9.306895 0.000000 4.829707 6.423012 5.522652 9.869194 6.788103 7.709453 7.327796 5.331884 4.733148 5.610454 7.171385 7.815248 8.393859 3.451178 8.898870 9.394028 3.914610 2.176014 11.068748 3.437696 1.096186 2.179290 7.381812 7.420303 8.744396 8.173699 6.751779 5.584617 4.888849 6.594776 4.743219 7.165280 8.420686 8.976939 8.208160 8.532774 9.534574 9.074368 10.318732 5.012124 2.511871 10.958471 11.555343 11.834907 4.346039 0.000000 6.295571 6.472122 6.113146 9.132114 7.754726 8.906912 8.649087 6.279356 5.467305 6.121889 6.849622 7.071991 8.267516 3.947111 7.922572 8.971959 3.443771 3.446081 10.160853 2.181932 2.182968 1.096013 8.050619 8.772568 9.820088 9.425584 8.331811 5.937858 5.955558 6.200095 6.136635 6.203272 7.794161 8.925752 8.356706 7.419958 8.357620 8.587469 10.015805 4.349623 4.353594 9.952941 10.480903 11.077429 2.514084 2.513381 0.000000 0.3566843 0.1787744 0.1322641 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= 261 261 261 261 261 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14510 LenP2D= 45147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.94D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 261 261 261 261 261 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -979.529528172234 -979.570700118539 -0.041171946305 -979.847423258443 -0.276723139905 -978.672217723951 1.175205534492 -979.859538535920 -1.187320811969 -979.987861959571 -0.128323423651 -979.988656307480 -0.000794347909 -979.988887990130 -0.000231682650 -979.988916040329 -0.000028050199 -979.988742438352 0.000173601977 -979.988742139094 0.000000299258 -979.988743321420 -0.000001182326 -979.988743567319 -0.000000245899 -979.988743682486 -0.000000115167 -979.988743685024 -0.000000002538 -979.988743685213 -0.000000000188 -979.988743685243 -0.000000000031 -979.988743685 17 9.766366681585e+02 -6.047055610907e+03 2.209253952418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441649. IVT= 241124 IEndB= 241124 NGot= 4160749568 MDV= 3491259040 LenX= 3491259040 LenY= 3491185699 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.33167142e-01 -6.52504767e-01 4.83614915e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005344323 0.025026143 -0.008180485 0.016919024 0.008885169 0.025121810 -0.002892913 -0.010791980 -0.034251967 -0.004338864 0.003602447 0.004272579 0.000678800 -0.028286999 0.001602928 -0.024525905 0.019221929 -0.017829357 0.016502681 0.025232746 0.013909040 0.011151417 -0.007860463 0.008869253 0.003279687 -0.007606199 0.017153229 0.013228985 0.010600810 0.024932535 -0.032916526 -0.015449550 -0.010391666 0.008938154 0.000687269 0.007055932 -0.005771715 0.006227087 -0.005714358 -0.026541650 0.025999506 0.012892668 0.005017669 0.006781612 0.006914306 0.004597525 0.007873930 0.007307696 -0.003520450 -0.019680377 -0.000380250 0.016776816 0.005344151 -0.008435231 -0.005566876 0.006778242 0.007018882 -0.004184928 -0.012412399 0.000372821 0.012080592 0.002735482 -0.005383334 0.008839571 -0.009209100 -0.005150990 -0.004390001 -0.004024581 0.004542263 0.003944410 -0.004044137 -0.005653059 -0.006985333 0.003190339 0.001198552 -0.000951996 0.003689032 0.006645515 0.006188999 -0.002061589 -0.003813684 -0.006351126 -0.002039610 0.001578725 -0.001818063 0.008677885 -0.002955305 0.000104360 -0.004194763 -0.007649103 0.007072040 -0.011223788 -0.011475509 0.002443850 -0.006904946 0.000949056 -0.002083433 0.005838117 0.001813171 -0.001655703 0.001163291 0.006698518 0.004064249 -0.000996784 -0.005719364 0.000706793 -0.012164503 -0.010110854 -0.005022133 -0.001029795 0.003386669 0.000774499 -0.010007944 -0.011766072 -0.005164684 0.003299863 -0.001130285 -0.006537345 0.000904579 0.003081852 -0.000417030 0.006639071 0.001739864 -0.002577643 -0.010571770 -0.010469374 -0.001802923 -0.003035098 0.005265288 -0.001626370 0.005142084 -0.003067831 -0.001493504 -0.006670325 0.000028011 0.006209283 0.001426774 -0.002502199 0.004273388 -0.004700860 -0.002320885 0.034251967 0.010258385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.018130808218 -980.018172080832 -0.000041272614 -980.018171054926 0.000001025906 -980.018172345025 -0.000001290099 -980.018172398395 -0.000000053370 -980.018172406673 -0.000000008278 -980.018172407727 -0.000000001054 -980.018172407726 0.000000000001 -980.018172407765 -0.000000000039 -980.018172408 9 9.751064508112e+02 -5.991695314075e+03 2.182594977448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441649. IVT= 241124 IEndB= 241124 NGot= 4160749568 MDV= 3491259040 LenX= 3491259040 LenY= 3491185699 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814851 -18.772172 -18.755075 -13.994886 -10.033141 -9.975598 -9.965755 -9.928520 -9.927019 -9.915565 -9.908420 -9.908207 -9.904354 -9.901180 -9.900864 -9.900057 -9.899835 -9.898890 -9.898855 -9.893813 -9.893244 -9.892702 -1.019383 -0.947843 -0.922960 -0.849020 -0.778503 -0.770434 -0.741870 -0.711157 -0.692148 -0.666673 -0.666295 -0.635973 -0.598386 -0.577531 -0.569042 -0.538918 -0.535512 -0.525731 -0.516885 -0.508330 -0.503600 -0.481631 -0.453263 -0.444962 -0.438192 -0.425804 -0.423528 -0.418555 -0.410460 -0.401949 -0.400703 -0.395490 -0.389648 -0.381344 -0.365735 -0.363617 -0.359864 -0.357754 -0.355780 -0.337526 -0.334701 -0.328514 -0.320312 -0.316167 -0.314523 -0.311128 -0.307080 -0.299775 -0.294919 -0.290673 -0.289484 -0.284038 -0.265254 -0.255925 -0.252969 -0.233887 -0.225681 -0.216468 -0.209712 -0.169761 -0.053343 -0.032031 -0.030893 0.034660 0.057529 0.074856 0.083222 0.083573 0.093518 0.096673 0.100875 0.102612 0.103941 0.108155 0.113102 0.119490 0.123378 0.132134 0.132802 0.136733 0.141228 0.142157 0.143579 0.150629 0.152613 0.157007 0.166916 0.169884 0.173175 0.174761 0.179152 0.179908 0.185064 0.193222 0.196064 0.199150 0.204103 0.207033 0.212975 0.222897 0.226274 0.228314 0.235580 0.236027 0.243995 0.245533 0.255827 0.267595 0.267818 0.273946 0.280123 0.285922 0.289436 0.294588 0.297977 0.302702 0.310048 0.311887 0.326111 0.329805 0.333013 0.336218 0.338180 0.341943 0.346418 0.354531 0.358198 0.364166 0.371306 0.373369 0.378471 0.385193 0.392708 0.395675 0.399035 0.408045 0.410894 0.417523 0.421550 0.427136 0.436674 0.441998 0.450864 0.452653 0.456348 0.465678 0.478750 0.482800 0.485377 0.498091 0.503684 0.515954 0.532653 0.538100 0.554526 0.563077 0.578713 0.587563 0.603156 0.606294 0.627367 0.632889 0.651605 0.662782 0.681114 0.690989 0.701256 0.733537 0.761837 0.776812 0.782580 0.809158 0.820395 0.835160 0.849079 0.856195 0.862908 0.881100 0.893997 0.905132 0.914280 0.922441 0.929048 0.936799 0.942874 0.947619 0.961314 0.966035 0.976755 1.001031 1.008488 1.016622 1.028294 1.037389 1.046612 1.054774 1.063527 1.073381 1.083517 1.099222 1.126478 1.135733 1.138515 1.143163 1.147531 1.164186 1.174145 1.191286 1.202511 1.210310 1.230600 1.235209 1.259312 1.265795 1.297556 1.301321 1.340889 1.362521 1.426978 1.442012 1.489019 1.512537 1.535558 1.696298 1.803629 1.816090 22.322281 22.419316 22.468102 22.513683 22.552196 22.555735 22.564724 22.580369 22.600035 22.624261 22.638764 22.647430 22.654750 22.666813 22.682414 22.694682 22.702176 22.789701 31.529913 41.523371 41.556161 41.579072 29.114936 29.117023 29.117375 22.049457 15.954964 15.958925 15.959311 15.958481 15.958383 15.957533 15.956446 15.955360 15.955966 15.956011 15.955853 15.955278 15.956195 15.955529 15.955194 15.954600 15.957715 15.957445 2.468775 2.635345 2.675471 1.703139 1.527176 1.477432 1.549185 1.550652 1.438672 1.657267 1.605261 1.591908 1.592786 1.433756 1.628583 1.425557 1.429218 1.494547 1.463842 1.256041 1.515219 1.587415 1.054131 1.217825 1.163440 1.622119 1.275273 1.258094 1.211630 1.473917 1.416068 1.298284 1.360513 1.359259 1.205199 1.323867 1.386762 1.298694 1.194719 1.321690 1.526094 1.338100 1.415525 1.179264 1.135136 1.031933 1.617556 1.505872 1.467215 1.391447 1.572422 2.039665 1.988665 1.956359 1.337475 2.000628 1.810277 1.393922 1.426807 1.652152 2.334907 1.423452 1.384347 2.070643 1.560745 1.419444 1.340801 1.222353 1.263008 1.295719 1.310910 1.312913 1.406230 1.355176 1.345575 1.221480 1.296271 1.275130 1.392876 1.293754 1.371240 1.245738 1.199028 1.440413 1.256827 1.589934 1.312651 1.359420 1.498906 1.407643 1.330315 1.384670 1.354234 1.459815 1.432534 1.413349 1.440642 1.330051 1.273645 1.412891 1.372018 1.293815 1.195679 1.247531 1.495656 1.219727 1.599481 1.393656 1.510535 1.620854 1.476861 1.678749 1.497275 1.636275 1.443147 1.547781 1.629991 1.162414 1.575465 1.661382 1.982154 1.741050 1.641201 1.882811 1.733882 1.879106 1.965945 1.789037 1.358013 1.760440 1.771452 1.554929 1.866581 1.829403 1.869575 2.211432 2.200816 2.291530 2.156016 1.754093 2.132091 2.317262 2.359698 2.275681 2.453534 2.181529 2.059182 2.334764 2.005302 2.079537 2.302967 2.165711 2.243947 2.186605 1.866761 2.269528 1.811482 2.264202 2.092676 2.199343 3.006551 2.184045 2.311269 2.018937 2.033693 2.290726 2.150681 2.507053 2.364458 2.439117 2.422852 2.436073 2.654507 2.764589 2.586471 2.518439 2.635177 2.763508 2.776069 2.934221 2.895942 2.898665 2.961137 2.939503 2.786680 2.849869 2.988931 2.922455 2.870119 2.859305 2.990853 2.954216 2.632507 2.971774 2.916438 2.757621 3.051871 2.818916 2.863362 2.870140 2.755815 2.650160 2.642255 2.629164 2.709086 2.751183 2.604497 2.740994 2.686380 2.706655 2.747309 2.692625 2.739657 2.833605 2.822662 2.834293 2.861038 3.069768 3.139277 3.010759 3.021005 3.009528 3.973262 5.116106 5.248585 5.225455 57.411220 57.410002 57.410200 57.417014 57.407928 57.396876 57.406164 57.411870 57.400017 57.398020 57.385017 57.385933 57.378225 57.388260 57.392411 57.395387 57.385880 57.382144 80.073447 105.847373 105.840313 105.843467 9.751064508111D+02 PT5971.300S 2017-05-27T09:51:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.461449 -0.258185 -0.197262 -0.037290 -0.210024 -0.527766 -0.533438 0.250969 -0.660061 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0.19818 -0.01932 0.18997 0.07049 0.02018 -0.01173 0.15407 0.00458 -0.17576 0.09108 -0.18761 -0.64410 -1.08552 -0.01030 -1.03922 1.27624 -1.60068 2.14059 -0.47623 0.42808 1.54705 -0.66397 0.29449 0.84224 -0.37074 -0.37848 0.31022 0.11563 0.64109 -0.47538 -0.41928 0.20331 0.04221 -0.15359 -0.16874 -0.15210 -0.10117 0.01332 -0.97670 -0.00068 0.23577 -0.23725 0.03494 0.04020 -0.15658 -0.17502 0.32035 -0.11754 0.12169 0.00478 0.29482 0.75319 0.43168 0.04174 -0.38416 -0.78346 0.36726 0.89075 1.11411 -0.86089 -0.96022 -1.47137 0.39941 0.41529 -0.69699 0.30276 0.07372 1.74158 0.86566 0.18038 2.27292 0.24609 1.46390 0.21092 -0.21192 -0.12076 -0.65239 -0.34171 1.98692 0.10861 -0.25281 0.02496 -0.04652 -0.07687 0.08331 -0.01063 0.01406 -0.09615 0.04004 -0.00039 0.00604 -0.00606 0.03679 0.00770 0.00139 0.00129 -0.01452 -0.01962 0.01258 -0.06692 -0.03576 -0.00018 -0.00953 0.00827 0.00598 1 O 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 N 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 1 O 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 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13232 0.85945 0.93901 0.93397 1.18338 1.27632 0.98710 0.44590 0.49744 0.23544 1.13238 0.85926 0.94738 0.91633 1.06618 1.16764 1.18690 0.25702 0.37415 0.36563 1.13253 0.85916 0.97231 0.87003 1.21738 1.10865 1.05139 0.42864 0.40525 0.21855 1.15940 0.83090 0.83299 0.74012 0.90827 1.01661 1.08529 0.04877 0.18055 0.25070 1.17424 0.81419 0.73111 0.53395 0.91583 0.82342 0.91050 0.15047 -0.01002 0.15138 1.17423 0.81439 0.73173 0.60746 0.89573 0.87796 0.90305 0.17662 0.15999 0.17959 1.17424 0.81439 0.73342 0.60307 0.89208 0.87206 0.91106 0.14806 0.14944 0.19734 1.17447 0.81375 0.74309 0.53961 0.81133 0.88242 0.81705 0.02851 0.02409 -0.04468 1.17425 0.81407 0.72154 0.71388 0.91286 0.88943 0.87920 0.22255 0.13006 0.15823 1.17462 0.81378 0.80346 0.27707 0.82417 0.76994 0.84380 0.10561 0.13253 0.07121 1.17449 0.81400 0.74771 0.55765 0.77228 0.84420 0.91491 0.00082 0.05171 0.07662 1.17425 0.81414 0.72414 0.64122 0.89198 0.89791 0.88740 0.10779 0.15552 0.14330 1.17425 0.81416 0.72505 0.63161 0.86033 0.88587 0.93204 0.05325 0.14061 0.19993 1.17440 0.81394 0.75433 0.41158 0.85451 0.90206 0.82255 -0.05438 -0.18032 0.03066 1.17435 0.81421 0.73037 0.63410 0.83733 0.86545 0.92294 0.07950 0.12733 0.21082 1.17434 0.81420 0.72973 0.64341 0.90274 0.87905 0.84421 0.15367 0.13495 0.12443 1.17440 0.81401 0.75243 0.55615 0.86424 0.91442 0.83083 0.21866 0.04578 0.24872 1.17440 0.81401 0.75348 0.55611 0.85245 0.94174 0.81528 0.14133 0.16641 0.17679 1.17429 0.81432 0.73504 0.68329 0.83315 0.90871 0.93459 0.11934 0.19570 0.21896 1.17441 0.81414 0.75454 0.51924 0.85441 0.93017 0.81994 0.09971 0.12072 0.14275 1.17442 0.81414 0.75526 0.52248 0.86479 0.91316 0.82538 0.19118 -0.04740 0.21563 1.17442 0.81417 0.75469 0.53581 0.85269 0.92972 0.81992 0.10565 0.09958 0.15894 0.51545 0.22375 0.51033 0.24570 0.51406 0.25366 0.51386 0.25336 0.50938 0.23912 0.51195 0.27089 0.50883 0.25203 0.51225 0.25104 0.46905 0.15622 0.51212 0.27983 0.50999 0.26735 0.50977 0.27179 0.51129 0.25648 0.50960 0.31053 0.51626 0.26141 0.50947 0.30737 0.51596 0.26210 0.51642 0.25778 0.51341 0.21736 0.50861 0.30205 0.51315 0.26157 0.51314 0.26068 0.51675 0.26201 0.51637 0.26079 0.51624 0.25852 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.490315 -0.272875 -0.263885 -0.053603 -0.195067 -0.520754 -0.495162 0.210353 -0.616070 0.183803 0.045605 -0.437652 -0.417092 0.470656 -0.396401 -0.400743 -0.419639 -0.391993 -0.617388 -0.230042 -0.229034 -0.245597 0.260798 0.243975 0.232285 0.232781 0.251506 0.217155 0.239136 0.236710 0.374737 0.208047 0.222658 0.218440 0.232230 0.179864 0.222328 0.183158 0.221935 0.225804 0.269224 0.189336 0.225281 0.226177 0.221248 0.222844 0.225239 0.00000 -1.19776332e+00 -6.68026539e-01 2.74701109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0444 -1.6980 0.6982 3.5551 -125.3835 -126.3185 -133.2455 1.8820 0.4138 2.3324 2.9323 1.9973 -4.9296 1.8820 0.4138 2.3324 10.6169 -62.0530 -2.3242 1.4575 -34.8230 -48.1035 16.4578 -1.4388 7.7664 14.2314 -6741.9935 -3597.9701 -729.6706 -274.0209 -167.5170 -451.1522 -3.4803 -179.6594 -37.7558 -1694.4814 -1289.2295 -691.1023 29.0858 -78.6394 -98.6524 0 -980.0181724 4.972E-9 3.105E-5 2.1801109,1.4849535,-3.6650644,1.3992481,0.3076743,1.7340549 C01 [X(C18H25N1O3)] -1.1977633 -0.6680265 0.2747011 @ 0.000003353 0.000001545 0.000028745 0.000000531 -0.000050590 0.000113837 -0.000014781 0.000010424 0.000082166 -0.000009871 0.000002710 -0.000014661 0.000074802 0.000013860 -0.000026814 -0.000025460 -0.000023669 -0.000020916 0.000001320 -0.000015023 0.000062947 -0.000123775 0.000118572 0.000026769 0.000014564 -0.000015789 0.000032938 0.000087645 0.000027472 -0.000202325 -0.000059183 0.000015024 -0.000028963 0.000014460 0.000046105 -0.000027308 -0.000000479 0.000005127 -0.000014355 0.000024768 -0.000042510 -0.000032348 -0.000002716 -0.000026312 0.000014609 -0.000007938 -0.000001569 0.000000803 0.000012226 0.000004681 0.000011236 -0.000010358 0.000006319 0.000017493 -0.000004800 0.000004274 -0.000013466 0.000001351 -0.000007746 0.000000777 -0.000005182 -0.000018632 -0.000005095 -0.000003298 0.000012053 -0.000006156 0.000001121 -0.000016191 0.000001685 0.000001990 0.000015680 -0.000001813 0.000007965 -0.000002055 0.000004702 0.000011866 0.000006309 -0.000000694 -0.000002997 -0.000020054 -0.000002050 0.000004990 0.000001932 -0.000006797 0.000010663 -0.000015901 0.000023728 0.000012108 -0.000016204 0.000006960 -0.000010656 -0.000018800 -0.000011896 0.000004168 -0.000006649 0.000004494 0.000003399 -0.000009777 -0.000000685 -0.000001235 -0.000000932 0.000008771 -0.000001637 -0.000009316 0.000005776 0.000003279 0.000010862 -0.000007637 -0.000006175 0.000007489 -0.000011735 0.000003566 0.000000584 0.000000311 0.000000453 0.000009122 0.000000941 0.000003060 -0.000003626 -0.000006139 -0.000000006 -0.000013744 0.000006400 -0.000003029 0.000010552 -0.000003178 0.000000419 0.000004157 -0.000002613 -0.000007709 0.000009746 -0.000004704 -0.000002608 -0.000000867 -0.000005573 0.000000522 -0.000004501 0.000004033 -0.000000698 -0.000004142 -0.000002198 278.1974999999998 AuxInfo=1/0/N:19,22,20,21,17,18,6,7,12,13,15,16,9,14,5,11,10,8,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,17.3,20.1/rA:47OOO1NCCCCCC3CCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s2;s11;s11;s9;s4s12;s4s13;s14;s14;s4;s17;s18;s20s21;s5;s6;s6;s7;s7;s9;s9;s11;s1;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000059492 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:19,22,20,21,17,18,6,7,12,13,15,16,9,14,5,11,10,8,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,17.3,20.1/rA:47OOO1NCCCCCC3CCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s2;s11;s11;s9;s4s12;s4s13;s14;s14;s4;s17;s18;s20s21;s5;s6;s6;s7;s7;s9;s9;s11;s1;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3582.inp" -scrdir="/scratch/" chk=000059492-Freq.chk nprocshared=8 mem=31GB #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 000059492 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000370 0.000089 0.072173 0.025223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.262289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1853.9757349227 270 628 270 82 82 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:19,22,20,21,17,18,6,7,12,13,15,16,9,14,5,11,10,8,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,17.3,20.1/rA:47OOO1NCCCCCC3CCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s2;s11;s11;s9;s4s12;s4s13;s14;s14;s4;s17;s18;s20s21;s5;s6;s6;s7;s7;s9;s9;s11;s1;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.662754 0.000000 2.679253 2.332967 0.000000 7.707887 4.259768 5.462907 0.000000 2.454012 2.949417 3.465996 6.795925 0.000000 2.931132 3.967808 3.913890 7.337959 1.532093 0.000000 2.899271 4.477707 4.673105 8.259788 1.532341 1.537871 0.000000 1.464058 2.432993 2.461710 6.636911 1.538074 2.666894 2.651174 0.000000 2.470990 2.965622 3.559465 7.154145 2.542453 3.949086 3.410372 1.563109 0.000000 2.423183 1.375195 1.259098 5.306226 2.507910 3.351548 3.892332 1.543339 2.565515 0.000000 4.883451 1.508261 2.793546 2.909855 4.336975 5.116030 5.858317 3.837309 4.380680 2.460566 0.000000 6.042337 2.437787 4.215511 2.492686 5.240099 6.212416 6.760719 4.827640 4.962055 3.683579 1.531036 0.000000 5.456245 2.493193 3.303928 2.492072 4.637155 4.995335 6.053867 4.523025 5.412792 3.192307 1.536342 2.533455 0.000000 3.070585 3.469267 3.684053 7.364396 3.924064 5.227873 4.815787 2.595633 1.520215 3.033378 4.578017 5.074072 5.850430 0.000000 7.347584 3.813164 5.193909 1.481935 6.629908 7.443686 8.150685 6.230005 6.461344 4.936216 2.509589 1.545061 2.931466 6.455798 0.000000 6.888896 3.847194 4.509896 1.482453 6.179595 6.496561 7.593548 6.004110 6.801760 4.592650 2.512454 2.932030 1.544224 7.062038 2.450892 0.000000 4.312183 3.521323 4.172601 6.809709 4.833391 6.212934 5.928230 3.596577 2.553211 3.545624 4.291359 4.418024 5.750417 1.419208 5.694477 6.747274 0.000000 3.108581 4.578039 4.097260 8.434687 4.710078 5.786077 5.339767 3.295530 2.558511 3.812194 5.600014 6.262281 6.800720 1.420114 7.550298 7.987427 2.440511 0.000000 9.112858 5.717187 6.756670 1.475894 8.253140 8.726291 9.703082 8.088047 8.601643 6.717958 4.317422 3.819085 3.818918 8.731404 2.456569 2.457752 8.087434 9.763608 0.000000 5.282817 4.643352 4.941387 7.433865 6.153684 7.464237 7.219496 4.809275 3.857195 4.601926 5.116267 5.163625 6.614540 2.464792 6.198905 7.412799 1.413669 2.824365 8.574231 0.000000 4.351012 5.485497 4.873239 8.944714 6.054209 7.109336 6.741521 4.584593 3.857725 4.806424 6.252277 6.807596 7.542925 2.461300 7.936564 8.554779 2.818433 1.412606 10.169218 2.443484 0.000000 5.302508 5.518908 5.255365 8.493366 6.676972 7.858656 7.572869 5.217369 4.371293 5.146535 6.046561 6.334616 7.464714 2.851102 7.331843 8.296429 2.449233 2.452613 9.621644 1.413784 1.414786 0.000000 3.425678 2.713483 3.937990 6.259524 1.095307 2.250196 2.255541 2.208458 2.809083 2.815965 4.047760 4.694540 4.341496 4.211373 6.097758 5.838779 4.859190 5.241535 7.714974 6.240845 6.540601 6.971971 0.000000 2.613916 4.265889 3.574456 7.587293 2.253860 1.093409 2.247452 2.839113 4.284648 3.363304 5.293320 6.564063 5.132589 5.353992 7.715379 6.581896 6.406333 5.686898 8.935572 7.538720 6.933544 7.772465 3.141953 0.000000 3.991948 4.356128 4.566033 7.193561 2.261851 1.093702 2.276812 3.565700 4.797781 4.004996 5.336673 6.356527 4.945343 6.119925 7.485427 6.371590 6.985116 6.789752 8.524615 8.270545 8.103020 8.770336 2.540255 1.848014 0.000000 3.953267 5.124854 5.644283 8.719851 2.264281 2.276903 1.093910 3.547827 4.044045 4.760729 6.499886 7.241710 6.648725 5.522735 8.641227 8.166638 6.557387 6.144011 10.152484 7.898305 7.556091 8.337771 2.551244 3.148428 2.592982 0.000000 2.546101 5.013578 4.829247 8.993590 2.248033 2.245832 1.093307 2.805581 3.439698 4.198058 6.418451 7.386917 6.732130 4.672020 8.795696 8.271006 5.940725 4.914629 10.442754 7.129864 6.296950 7.285680 3.143332 2.504760 3.149351 1.851061 0.000000 3.403682 2.733171 4.036234 6.676122 2.680381 4.208125 3.694290 2.172790 1.104791 2.865133 4.121317 4.413766 5.174987 2.165814 5.954327 6.519823 2.644293 3.454579 8.121492 4.051391 4.619460 4.862618 2.489942 4.757736 4.864466 4.103921 3.993960 0.000000 2.627145 3.978621 4.402122 8.184355 2.747392 4.022957 3.092134 2.139147 1.105912 3.478182 5.436050 6.014849 6.372211 2.175075 7.530124 7.808620 3.353088 2.796230 9.643354 4.553893 4.158184 4.879960 3.142684 4.390709 4.921114 3.614693 2.904141 1.785470 0.000000 4.860745 2.118200 2.468098 3.375380 4.867865 5.606707 6.351145 4.062804 4.594950 2.571038 1.107308 2.193222 2.180848 4.471006 2.835226 2.825563 4.136846 5.288104 4.606083 4.710438 5.745104 5.492564 4.783345 5.591712 5.962341 7.112837 6.757387 4.547466 5.673010 0.000000 0.998570 3.644522 2.045090 7.403239 3.088836 3.378068 3.707530 2.000181 3.108643 2.277665 4.622358 5.912737 5.137074 3.384695 7.084278 6.471886 4.467654 3.298798 8.747342 5.276342 4.325737 5.219943 3.998123 2.827543 4.356770 4.787897 3.426637 4.002413 3.480402 4.417890 0.000000 6.037781 2.704787 4.421383 3.447636 5.471353 6.623787 6.967438 4.843707 4.657579 3.840162 2.177422 1.105461 3.493914 4.518490 2.187518 3.925779 3.627324 5.712940 4.633515 4.252059 6.127789 5.506501 4.974160 6.970573 6.910341 7.461549 7.488378 4.104631 5.713928 2.499758 5.953179 0.000000 6.254135 2.630447 4.748113 2.760392 5.021825 6.003281 6.483357 4.910881 5.007988 3.997776 2.164191 1.105008 2.801828 5.390744 2.175295 3.338585 4.834561 6.687276 4.090223 5.759569 7.382786 6.986006 4.282588 6.521957 6.019586 6.810694 7.225450 4.278900 5.971168 3.094890 6.272953 1.794103 0.000000 5.670945 2.682498 3.933148 2.758241 4.366931 4.686366 5.717078 4.601608 5.468202 3.534591 2.166687 2.799232 1.105293 6.148816 3.335703 2.174745 6.111274 7.209407 4.088880 7.127493 8.086565 8.055592 3.878622 5.025781 4.446973 6.154922 6.531964 5.082817 6.341849 3.085045 5.523212 3.813895 2.613669 0.000000 4.992960 2.789761 2.795246 3.444958 4.445414 4.533643 5.750712 4.312192 5.449929 2.994371 2.181980 3.492205 1.104362 5.909919 3.922852 2.183964 6.027625 6.683420 4.631212 6.877858 7.456049 7.548937 4.393308 4.467134 4.526138 6.450735 6.346682 5.417232 6.343184 2.478294 4.558002 4.334255 3.815702 1.797209 0.000000 7.458455 4.182274 5.137197 2.161757 7.104217 7.910591 8.634403 6.488118 6.713292 5.101802 2.803563 2.190494 3.368757 6.475432 1.123451 2.757002 5.648087 7.423726 2.783028 5.920275 7.631578 6.946555 6.711881 8.049744 8.058145 9.229106 9.174308 6.348798 7.812906 2.671862 7.077407 2.493176 3.100617 4.045316 4.171468 0.000000 8.202292 4.607376 6.190718 2.112119 7.354731 8.255484 8.859239 7.006342 7.060716 5.821260 3.469435 2.178749 3.925966 7.035790 1.105393 3.397751 6.135763 8.195580 2.641680 6.585862 8.537286 7.813145 6.715575 8.616392 8.263625 9.261039 9.536354 6.432201 8.103144 3.845769 8.011913 2.532505 2.484592 4.143505 4.964686 1.793451 0.000000 6.979937 4.213643 4.401743 2.161928 6.660772 6.973451 8.079396 6.257980 7.057824 4.749808 2.804878 3.367988 2.188983 7.110503 2.756329 1.123072 6.760549 7.890353 2.784660 7.243452 8.305315 8.008913 6.463047 6.905232 6.973686 8.760004 8.642723 6.908824 8.094855 2.659652 6.427545 4.173730 4.046490 3.099685 2.488036 2.585789 3.755833 0.000000 7.487487 4.656213 5.188552 2.112685 6.647449 6.743389 7.963899 6.659324 7.590799 5.316533 3.473283 3.926828 2.178399 7.974385 3.397681 1.105312 7.756373 8.879430 2.643141 8.471733 9.508329 9.324825 6.308416 6.811856 6.463275 8.489542 8.692817 7.314618 8.544666 3.833569 7.066071 4.967582 4.147259 2.485697 2.530093 3.756003 4.211802 1.793244 0.000000 4.772754 3.135765 4.390486 6.133722 4.743211 6.186442 5.953002 3.755027 2.749713 3.576990 3.833767 3.660594 5.304058 2.176618 4.986326 6.253813 1.097526 3.434614 7.413822 2.179248 3.915950 3.442775 4.523027 6.529231 6.822740 6.466170 6.156186 2.387797 3.630394 3.906574 4.976904 2.824466 3.946121 5.546852 5.760356 5.097559 5.315892 6.403274 7.262634 0.000000 2.616605 4.995330 4.251229 9.027314 4.509028 5.392054 4.856766 3.217006 2.751924 4.024384 6.131185 6.949891 7.170836 2.172123 8.271638 8.451301 3.430050 1.094917 10.390635 3.919265 2.182188 3.446727 5.219442 5.202747 6.454084 5.693676 4.248638 3.800654 2.659365 5.868259 2.926685 6.520232 7.307809 7.524811 6.917480 8.192081 8.977660 8.382016 9.261075 4.334845 0.000000 9.358484 6.114684 6.857467 2.178710 8.776561 9.248991 10.249091 8.443052 8.959274 6.990207 4.629743 4.253126 4.254680 8.922615 2.799035 2.802518 8.232012 9.845871 1.119846 8.554030 10.115244 9.512621 8.340191 9.347433 9.135295 10.788215 10.909001 8.576365 10.033170 4.652161 8.894342 4.932010 4.760914 4.761405 4.931630 2.659253 3.065307 2.663909 3.070071 7.659938 10.504606 0.000000 9.772272 6.233627 7.522782 2.120878 8.792794 9.378575 10.249225 8.653143 9.009473 7.354773 4.910078 4.085381 4.605141 9.124862 2.691858 3.409421 8.364219 10.231105 1.104723 8.826864 10.611891 9.964929 8.155235 9.680373 9.165327 10.624266 11.019098 8.423202 10.042523 5.272575 9.478378 4.774762 4.218428 4.737587 5.523424 3.132158 2.398914 3.799118 3.643670 7.596321 10.919211 1.799475 0.000000 9.524153 6.247900 7.191767 2.120139 8.550219 8.850524 9.932475 8.534965 9.189464 7.189230 4.909595 4.605327 4.083090 9.445001 3.408081 2.689561 8.915132 10.468283 1.104619 9.482453 10.953998 10.499276 8.016294 9.049023 8.529934 10.347605 10.718498 8.722745 10.195733 5.266225 9.151663 5.525602 4.740739 4.217004 4.769882 3.796013 3.643591 3.129082 2.396786 8.250467 11.017151 1.799111 1.786976 0.000000 6.268354 5.107834 5.631073 7.308738 6.944572 8.284179 8.096006 5.672664 4.731046 5.297528 5.336324 5.107639 6.863135 3.454747 5.960479 7.473245 2.178845 3.920623 8.329686 1.096286 3.438700 2.179679 6.903793 8.404696 9.018614 8.728504 8.090568 4.733987 5.478297 4.927013 6.224337 4.089310 5.741980 7.392444 7.256721 5.620727 6.199976 7.281521 8.565259 2.507689 5.015516 8.264111 8.476168 9.306895 0.000000 4.829707 6.423012 5.522652 9.869194 6.788103 7.709453 7.327796 5.331884 4.733148 5.610454 7.171385 7.815248 8.393858 3.451177 8.898870 9.394028 3.914610 2.176014 11.068747 3.437696 1.096186 2.179290 7.381812 7.420303 8.744396 8.173699 6.751779 5.584617 4.888849 6.594776 4.743219 7.165281 8.420686 8.976939 8.208160 8.532773 9.534574 9.074367 10.318733 5.012124 2.511871 10.958472 11.555344 11.834907 4.346040 0.000000 6.295571 6.472122 6.113146 9.132114 7.754726 8.906912 8.649088 6.279356 5.467306 6.121890 6.849623 7.071991 8.267516 3.947111 7.922573 8.971959 3.443771 3.446081 10.160853 2.181932 2.182968 1.096014 8.050620 8.772569 9.820089 9.425584 8.331811 5.937858 5.955559 6.200096 6.136635 6.203272 7.794161 8.925752 8.356706 7.419958 8.357620 8.587468 10.015806 4.349623 4.353594 9.952942 10.480903 11.077429 2.514084 2.513381 0.000000 C18H25NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:19,22,20,21,17,18,6,7,12,13,15,16,9,14,5,11,10,8,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,14.3,17.3,20.1/rA:47OOO1NCCCCCC3CCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s2;s11;s11;s9;s4s12;s4s13;s14;s14;s4;s17;s18;s20s21;s5;s6;s6;s7;s7;s9;s9;s11;s1;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3566843 0.1787744 0.1322641 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= 16653 NPrTT= 83973 LenC2= 14510 LenP2D= 45147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.94D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 47 MxSgA2= 47. 1 Closed 1 0 1 -979.589745862671 -979.596870454941 -0.007124592270 -979.860166755827 -0.263296300886 -979.863753278892 -0.003586523065 -979.995944213983 -0.132190935091 -980.017127656052 -0.021183442069 -980.017890033826 -0.000762377773 -980.017967006620 -0.000076972795 -980.017968834156 -0.000001827536 -980.018080691937 -0.000111857781 -980.018081364051 -0.000000672114 -980.018081227138 0.000000136913 -980.018081620448 -0.000000393310 -980.018081630431 -0.000000009983 -980.018081630828 -0.000000000398 -980.018081631174 -0.000000000346 -980.018081631169 0.000000000005 -980.018081631180 -0.000000000011 -980.018081631 18 9.751067849930e+02 -5.991695659591e+03 2.182595058044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442101. IVT= 241576 IEndB= 241576 NGot= 4160749568 MDV= 3491258588 LenX= 3491258588 LenY= 3491185247 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214282. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 2.85D+02 8.35D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 9.66D+01 3.52D+00. 141 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.12D-01 5.97D-02. 141 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 4.29D-05 5.55D-04. 74 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 9.23D-09 1.16D-05. 4 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 8.63D-13 8.21D-08. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 5.50D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 644 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.265 -7.481 223.405 -16.557 -5.088 162.482 334.000 -21.816 365.989 -55.370 -14.775 324.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3750.500S 2017-05-27T09:59:57.000+02:00 -18.81484 -18.77218 -18.75507 -13.99488 -10.03314 -9.97559 -9.96575 -9.92851 -9.92702 -9.91556 -9.90843 -9.90820 -9.90435 -9.90117 -9.90086 -9.90004 -9.89984 -9.89889 -9.89885 -9.89381 -9.89326 -9.89272 -1.01938 -0.94784 -0.92296 -0.84901 -0.77851 -0.77044 -0.74186 -0.71115 -0.69215 -0.66667 -0.66629 -0.63597 -0.59838 -0.57753 -0.56904 -0.53891 -0.53552 -0.52574 -0.51688 -0.50833 -0.50360 -0.48163 -0.45327 -0.44495 -0.43819 -0.42580 -0.42353 -0.41856 -0.41046 -0.40195 -0.40070 -0.39549 -0.38965 -0.38134 -0.36573 -0.36361 -0.35986 -0.35775 -0.35579 -0.33752 -0.33470 -0.32852 -0.32031 -0.31617 -0.31452 -0.31113 -0.30708 -0.29978 -0.29492 -0.29067 -0.28948 -0.28404 -0.26526 -0.25593 -0.25298 -0.23389 -0.22568 -0.21646 -0.20971 -0.16976 -0.05335 -0.03202 -0.03089 0.03468 0.05752 0.07484 0.08322 0.08355 0.09351 0.09666 0.10087 0.10260 0.10395 0.10813 0.11310 0.11950 0.12337 0.13213 0.13280 0.13673 0.14123 0.14216 0.14358 0.15063 0.15262 0.15701 0.16691 0.16989 0.17318 0.17476 0.17916 0.17991 0.18506 0.19323 0.19607 0.19914 0.20410 0.20704 0.21297 0.22290 0.22627 0.22830 0.23558 0.23603 0.24398 0.24553 0.25582 0.26758 0.26780 0.27394 0.28011 0.28590 0.28942 0.29457 0.29798 0.30267 0.31004 0.31188 0.32613 0.32981 0.33301 0.33622 0.33818 0.34192 0.34643 0.35451 0.35821 0.36418 0.37130 0.37337 0.37848 0.38519 0.39271 0.39565 0.39903 0.40805 0.41092 0.41750 0.42153 0.42712 0.43666 0.44196 0.45087 0.45265 0.45633 0.46569 0.47873 0.48278 0.48539 0.49810 0.50369 0.51595 0.53267 0.53813 0.55452 0.56307 0.57870 0.58757 0.60314 0.60630 0.62737 0.63289 0.65163 0.66280 0.68115 0.69101 0.70121 0.73355 0.76187 0.77678 0.78259 0.80918 0.82039 0.83517 0.84905 0.85617 0.86290 0.88108 0.89399 0.90513 0.91428 0.92244 0.92906 0.93680 0.94288 0.94760 0.96130 0.96603 0.97675 1.00102 1.00850 1.01665 1.02830 1.03739 1.04660 1.05476 1.06352 1.07339 1.08352 1.09925 1.12647 1.13573 1.13852 1.14317 1.14754 1.16422 1.17415 1.19129 1.20252 1.21032 1.23060 1.23520 1.25930 1.26580 1.29755 1.30132 1.34090 1.36254 1.42695 1.44201 1.48901 1.51254 1.53559 1.69629 1.80363 1.81613 22.32228 22.41932 22.46811 22.51367 22.55220 22.55574 22.56473 22.58037 22.60004 22.62426 22.63875 22.64743 22.65475 22.66682 22.68242 22.69469 22.70218 22.78970 31.52992 41.52337 41.55616 41.57907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.490433 -0.272844 -0.263817 -0.053546 -0.195450 -0.520767 -0.495233 0.211141 -0.616140 0.183441 0.045787 -0.438099 -0.416723 0.470703 -0.396081 -0.401259 -0.419527 -0.392034 -0.617335 -0.230194 -0.229008 -0.245606 0.260864 0.243959 0.232331 0.232812 0.251550 0.217110 0.239120 0.236729 0.374751 0.208062 0.222729 0.218319 0.232181 0.179798 0.222290 0.183259 0.222025 0.225730 0.269281 0.189332 0.225255 0.226172 0.221308 0.222821 0.225238 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 O N C C C C C C C C C C C C C C C C C C -0.115682 -0.272844 -0.263817 -0.053546 0.065413 -0.044476 -0.010872 0.211141 -0.159910 0.183441 0.282515 -0.007308 0.033777 0.470703 0.006007 0.004025 -0.193797 -0.122753 0.023424 -0.008886 -0.006187 -0.020369 0.00000 1.30157327e+00 -3.90680883e-01 -3.29823085e-01 2.22265130e+02 -7.48125802e+00 2.23404661e+02 -1.65571118e+01 -5.08751164e+00 1.62481504e+02 -29.2949 -9.9383 -1.5721 -0.0007 -0.0006 0.0005 3.8193 18.8975 35.1360 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.1573 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