Gaussian 09 GINC-KIMIK2023 CBGUSER 000156145 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.15749999999986 0 1 AuxInfo=1/0/N:15,16,18,10,13,9,7,17,6,14,12,20,19,8,11,2,5,4,1,3/E:(1,2)/CRV:8.3,10.3,12.3,17.1/rA:42OOOOO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7s8;s1s6;s2s7;s11;s12;s8;s8;s13s14;s11;s3s4s14;s3s5s17;s6;s7;s9;s9;s10;s10;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20245.inp" -scrdir="/scratch/" chk=000156145.chk nprocshared=4 mem=7GB #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 000156145 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 11 40 12 41 19 20 19 42 20 7 9 11 21 10 12 22 9 10 15 16 23 24 25 26 13 18 14 27 17 28 29 17 19 30 31 32 33 34 35 20 36 37 38 39 1.4319 0.9724 1.4258 0.9715 1.4284 1.3638 1.4185 0.9722 1.2193 1.5416 1.5419 1.552 1.0991 1.5415 1.5362 1.0999 1.5404 1.5423 1.5367 1.533 1.0973 1.0956 1.0953 1.0965 1.5453 1.5411 1.4924 1.0978 1.4884 1.0984 1.0978 1.3323 1.4829 1.0959 1.0958 1.0958 1.0957 1.0956 1.0959 1.4722 1.0948 1.0952 1.0965 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 19 19 7 7 7 9 9 11 6 6 6 10 10 12 9 9 9 10 10 15 6 6 6 8 8 23 7 7 7 8 8 25 1 1 1 6 6 13 2 2 2 7 7 14 11 11 11 17 17 28 12 12 17 8 8 8 30 30 31 8 8 8 33 33 34 13 13 14 11 11 11 36 36 37 3 3 3 4 4 14 3 3 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 40 41 20 42 9 11 21 11 21 21 10 12 22 12 22 22 10 15 16 15 16 16 8 23 24 23 24 24 8 25 26 25 26 26 6 13 18 13 18 18 7 14 27 14 27 27 17 28 29 28 29 29 17 19 19 30 31 32 31 32 32 33 34 35 34 35 35 14 20 20 36 37 38 37 38 38 4 14 39 14 39 39 5 17 17 108.0897 108.0128 109.5194 107.1435 100.9699 115.9872 109.6139 113.075 108.1354 108.6619 103.3758 116.4319 109.2569 111.833 107.1426 108.3816 104.9325 110.5573 110.7313 110.2925 111.2966 108.995 105.7573 110.1489 111.6254 110.4174 111.797 107.1369 106.4019 111.2948 110.0453 110.3583 112.4619 106.3549 109.5417 108.5774 106.9547 113.408 110.3043 107.8321 111.8656 107.4647 107.1731 113.715 108.1016 108.2758 116.6202 107.9814 109.7639 107.566 108.5086 105.8569 127.6685 121.1396 111.1848 111.0557 111.38 111.1126 107.7499 107.7602 107.6101 111.1027 111.0858 111.2372 107.9023 107.5999 107.7482 130.6563 123.0625 106.2667 111.5122 111.5986 110.9272 108.9226 108.2242 105.4165 111.6697 103.8823 109.3914 110.2106 110.0147 111.549 125.1404 109.1386 125.7209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 D138 D139 40 40 40 41 41 41 20 20 20 19 19 42 42 42 9 9 9 11 11 11 21 21 21 7 7 7 11 11 11 21 21 21 7 7 7 9 9 9 21 21 21 6 6 6 12 12 12 22 22 22 6 6 6 10 10 10 22 22 22 10 10 10 15 15 15 16 16 16 9 9 9 15 15 15 16 16 16 9 9 9 10 10 10 16 16 16 9 9 9 10 10 10 15 15 15 1 1 1 6 6 6 18 18 18 1 1 1 6 6 6 13 13 13 2 2 7 7 27 27 11 11 28 28 29 29 12 12 19 19 12 12 12 17 17 17 13 13 14 14 1 1 1 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 11 11 11 12 12 12 19 19 19 20 20 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 6 13 18 7 14 27 4 14 39 5 17 3 14 39 10 12 22 10 12 22 10 12 22 8 23 24 8 23 24 8 23 24 1 13 18 1 13 18 1 13 18 8 25 26 8 25 26 8 25 26 2 14 27 2 14 27 2 14 27 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 28 29 17 28 29 17 28 29 36 37 38 36 37 38 36 37 38 17 19 17 19 17 19 14 20 14 20 14 20 13 20 13 20 3 4 39 3 4 39 3 5 3 5 -179.222 56.4434 -59.6737 -75.4988 159.011 42.8231 117.8704 -0.8887 -120.1042 -179.2989 0.6292 87.9312 -157.1466 -33.7349 42.1197 165.1512 -71.7085 164.7096 -72.2589 50.8813 -71.8129 51.2186 174.3589 -39.3601 79.9568 -161.1559 -163.9513 -44.6345 74.2529 75.6823 -165.0009 -46.1135 -53.9942 67.4744 -171.4631 61.9677 -176.5637 -55.5012 -177.9666 -56.4981 64.5644 -29.9925 90.2694 -152.0898 -156.0195 -35.7575 81.8833 85.355 -154.383 -36.7423 -52.5492 69.422 -170.3169 65.9705 -172.0583 -51.7972 -176.1424 -54.1713 66.0898 21.1787 -97.9607 142.8641 -97.7262 143.1343 23.9591 141.3676 22.2282 -96.947 5.5111 -115.3542 126.0638 124.5939 3.7287 -114.8533 -114.3018 124.833 6.2509 176.9238 56.8223 -63.1405 61.3238 -58.7777 -178.7406 -61.1432 178.7553 58.7925 -179.4365 60.4349 -59.5889 -63.1247 176.7467 56.7229 58.7359 -61.3927 178.5835 57.2557 -63.9155 -178.868 -64.7515 174.0773 59.1248 172.805 51.6339 -63.3186 -175.5893 -53.5201 63.7055 -56.5335 65.5356 -177.2388 67.7991 -170.1318 -52.9062 76.1797 -102.758 -48.198 132.8644 -168.3608 12.7016 49.727 -131.8584 171.1174 -10.468 -74.7903 103.6243 -0.9211 -179.5371 178.1037 -0.5123 179.9713 60.2154 -62.2985 0.8731 -118.8828 118.6034 -178.8109 1.1167 -0.0637 179.8639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12337 LenP2D= 39970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.12D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00253 0.00294 0.00321 0.00350 0.00431 0.00508 0.00602 0.00755 0.01129 0.01252 0.01335 0.01429 0.01596 0.01930 0.02064 0.02826 0.03403 0.03944 0.03968 0.04147 0.04235 0.04331 0.04402 0.04629 0.04831 0.04945 0.05171 0.05344 0.05391 0.05421 0.05431 0.05468 0.05486 0.05497 0.05539 0.05613 0.05721 0.06173 0.06851 0.06944 0.07023 0.07153 0.07570 0.07906 0.08044 0.08279 0.09178 0.09494 0.09764 0.10486 0.12337 0.12532 0.12938 0.15338 0.15607 0.15876 0.15977 0.15989 0.16001 0.16012 0.16015 0.16033 0.16043 0.16085 0.16325 0.16707 0.16756 0.17084 0.17469 0.18446 0.19751 0.21745 0.22118 0.22937 0.24133 0.24925 0.25301 0.26078 0.27058 0.27574 0.28059 0.28290 0.28817 0.28921 0.29095 0.29538 0.29742 0.32531 0.32836 0.33539 0.33728 0.33777 0.33922 0.33925 0.33959 0.33999 0.34073 0.34095 0.34118 0.34146 0.34160 0.34169 0.34170 0.34175 0.34189 0.34242 0.34275 0.34344 0.34400 0.35477 0.37968 0.41175 0.41856 0.46459 0.52740 0.52976 0.53212 0.54593 0.95028 RFO step: Lambda=-5.64237075D-08. 1 2 0.00107418 0.00000065 0.00000149 0.00000144 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 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 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 D136 D137 D138 D139 2.81187 1.87288 2.81113 1.88321 2.79412 2.71861 2.74317 1.87203 2.34418 2.95190 2.92630 2.93927 2.09451 2.95752 2.89601 2.08992 2.94400 2.96345 2.93423 2.92024 2.09535 2.08886 2.08760 2.09087 2.93721 2.92239 2.85262 2.10304 2.84103 2.09563 2.09860 2.57772 2.87034 2.09148 2.08746 2.09232 2.09131 2.09200 2.09126 2.83539 2.08875 2.08256 2.09361 2.09385 1.89372 1.86405 1.87354 1.92795 1.79099 1.99861 1.89440 2.00461 1.90314 1.86866 1.85161 2.00678 1.86803 1.96209 1.90709 1.86496 1.79186 1.92801 1.94993 1.91971 1.95894 1.91279 1.83180 1.90228 1.97532 1.91702 1.95047 1.88617 1.87037 1.94011 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2.83541 2.08875 2.08255 2.09361 2.09383 1.89374 1.86405 1.87352 1.92798 1.79091 1.99872 1.89447 2.00452 1.90323 1.86856 1.85167 2.00700 1.86788 1.96205 1.90701 1.86493 1.79198 1.92802 1.94984 1.91958 1.95896 1.91286 1.83201 1.90217 1.97532 1.91701 1.95040 1.88616 1.87038 1.94015 1.92086 1.92788 1.92505 1.88006 1.85166 1.91423 1.90164 1.96698 1.94771 1.88090 1.90078 1.88257 1.88960 2.00330 1.88857 1.89628 2.07348 1.90650 1.88152 1.87879 1.87548 1.83367 2.29703 2.06633 1.90814 1.92754 1.94658 1.93698 1.87008 1.88257 1.89766 1.93872 1.94005 1.93803 1.87803 1.88299 1.88349 2.32303 2.05838 1.89865 1.94435 1.92370 1.93558 1.88949 1.87970 1.88922 1.94957 1.85153 1.85003 1.87112 1.93728 2.00391 2.12931 1.89235 2.26144 -3.00587 1.14826 -0.90672 3.09741 0.91295 -1.13603 2.01322 -0.02001 -2.15778 3.13110 0.00238 1.12387 -3.13800 -0.93679 0.47876 2.65898 -1.55592 2.66262 -1.44036 0.62793 -1.53408 0.64613 2.71442 -0.70850 1.34416 -2.83989 -2.88855 -0.83589 1.26324 1.29800 -2.93253 -0.83339 -0.75957 1.33546 -2.82853 1.30699 -2.88116 -0.76196 -2.86050 -0.76547 1.35373 -0.08203 2.02612 -2.17559 -2.28971 -0.18156 1.89992 1.92615 -2.24888 -0.16741 -1.04473 1.06736 -3.09513 1.07659 -3.09451 -0.97381 -3.11467 -1.00259 1.11811 0.65410 -1.38843 2.80161 -1.39223 2.84842 0.75527 2.75677 0.71423 -1.37891 -0.34481 -2.46072 1.74607 1.70752 -0.40839 -2.48479 -2.44118 1.72610 -0.35030 -3.12426 1.08144 -1.03733 1.19303 -0.88446 -3.00323 -0.96852 -3.04601 1.11841 -3.08056 1.11201 -0.98503 -1.07852 3.11405 1.01701 1.05978 -1.03083 -3.12788 1.11124 -1.05181 -3.03533 -0.94735 -3.11039 1.18927 -3.10408 1.01606 -0.96746 -3.00294 -0.90508 1.18677 -0.96408 1.13378 -3.05756 1.20432 -2.98100 -0.88916 1.50808 -1.45043 -0.61396 2.71071 -2.73045 0.59422 0.52649 -2.71088 2.70307 -0.53430 -1.61315 1.43267 0.05011 -3.00212 3.02115 -0.03108 3.02920 0.94380 -1.21714 0.03236 -2.05303 2.06921 -3.04929 0.10646 0.01848 -3.10896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000010 0.005375 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.465076e-08 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 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 11 40 12 41 19 20 19 42 20 7 9 11 21 10 12 22 9 10 15 16 23 24 25 26 13 18 14 27 17 28 29 17 19 30 31 32 33 34 35 20 36 37 38 39 1.488 0.9911 1.4876 0.9966 1.4786 1.4386 1.4516 0.9906 1.2405 1.5621 1.5485 1.5554 1.1084 1.5651 1.5325 1.1059 1.5579 1.5682 1.5527 1.5453 1.1088 1.1054 1.1047 1.1064 1.5543 1.5465 1.5095 1.1129 1.5034 1.109 1.1105 1.3641 1.5189 1.1068 1.1046 1.1072 1.1067 1.107 1.1066 1.5004 1.1053 1.102 1.1079 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 12 19 19 7 7 7 9 9 11 6 6 6 10 10 12 9 9 9 10 10 15 6 6 6 8 8 23 7 7 7 8 8 25 1 1 1 6 6 13 2 2 2 7 7 14 11 11 11 17 17 28 12 12 17 8 8 8 30 30 31 8 8 8 33 33 34 13 13 14 11 11 11 36 36 37 3 3 3 4 4 14 3 3 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 40 41 20 42 9 11 21 11 21 21 10 12 22 12 22 22 10 15 16 15 16 16 8 23 24 23 24 24 8 25 26 25 26 26 6 13 18 13 18 18 7 14 27 14 27 27 17 28 29 28 29 29 17 19 19 30 31 32 31 32 32 33 34 35 34 35 35 14 20 20 36 37 38 37 38 38 4 14 39 14 39 39 5 17 17 108.5021 106.802 107.3459 110.4633 102.6163 114.5117 108.5411 114.8555 109.0417 107.0662 106.0895 114.98 107.0301 112.4196 109.2683 106.8543 102.6659 110.4667 111.723 109.9913 112.239 109.595 104.9541 108.9928 113.1774 109.8369 111.7536 108.0698 107.1641 111.1604 110.0542 110.4683 110.2961 107.717 106.0882 109.6746 108.9582 112.701 111.5958 107.7699 108.9046 107.8616 108.2662 114.7784 108.2104 108.6513 118.8057 109.2293 107.8098 107.6468 107.4548 105.0574 131.6108 118.3937 109.3275 110.4381 111.5355 110.9796 107.1453 107.8606 108.7308 111.0765 111.1612 111.0455 107.601 107.8851 107.915 133.1108 117.9279 108.7838 111.4036 110.22 110.9003 108.2596 107.6992 108.2438 111.7033 106.0906 106.0129 107.2074 110.99 114.8034 121.9971 108.419 129.579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 D138 40 40 40 41 41 41 20 20 20 19 19 42 42 42 9 9 9 11 11 11 21 21 21 7 7 7 11 11 11 21 21 21 7 7 7 9 9 9 21 21 21 6 6 6 12 12 12 22 22 22 6 6 6 10 10 10 22 22 22 10 10 10 15 15 15 16 16 16 9 9 9 15 15 15 16 16 16 9 9 9 10 10 10 16 16 16 9 9 9 10 10 10 15 15 15 1 1 1 6 6 6 18 18 18 1 1 1 6 6 6 13 13 13 2 2 7 7 27 27 11 11 28 28 29 29 12 12 19 19 12 12 12 17 17 17 13 13 14 1 1 1 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 11 11 11 12 12 12 19 19 19 20 20 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 6 13 18 7 14 27 4 14 39 5 17 3 14 39 10 12 22 10 12 22 10 12 22 8 23 24 8 23 24 8 23 24 1 13 18 1 13 18 1 13 18 8 25 26 8 25 26 8 25 26 2 14 27 2 14 27 2 14 27 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 28 29 17 28 29 17 28 29 36 37 38 36 37 38 36 37 38 17 19 17 19 17 19 14 20 14 20 14 20 13 20 13 20 3 4 39 3 4 39 3 5 3 -172.1917 65.8247 -51.9199 177.4518 52.2961 -65.1037 115.354 -1.1458 -123.6268 179.4032 0.1393 64.3622 -179.8179 -53.718 27.3987 152.3077 -89.1875 152.5301 -82.5609 35.9439 -87.9231 36.9859 155.4907 -40.6031 77.0031 -162.7192 -165.5089 -47.9028 72.3749 74.3558 -168.0381 -47.7604 -43.4995 76.5321 -162.0422 74.9111 -165.0573 -43.6316 -163.8681 -43.8365 77.5892 -4.636 116.1615 -124.5846 -131.1098 -10.3122 108.9417 110.4344 -128.7681 -9.5142 -59.8541 61.1545 -177.334 61.676 -177.3154 -55.8039 -178.4573 -57.4486 64.0628 37.5243 -79.5059 160.562 -79.7267 163.2431 43.3109 157.9953 40.9651 -78.967 -19.8246 -141.0597 99.9692 97.7641 -23.471 -142.4421 -139.9391 98.8258 -20.1453 -178.9859 61.9839 -59.419 68.3813 -50.6489 -172.0518 -55.4675 -174.4977 64.0994 -176.4679 63.7512 -56.4056 -61.7657 178.4534 58.2966 60.7558 -59.0251 -179.1819 63.7036 -60.2281 -173.8714 -54.239 -178.1707 68.186 -177.8135 58.2548 -55.3885 -172.0427 -51.8437 68.0088 -55.2278 64.9712 -175.1763 69.0159 -170.7851 -50.9326 86.416 -83.1001 -35.1628 155.321 -156.4335 34.0504 30.1047 -155.3617 154.8093 -30.6571 -92.4973 82.0363 2.8918 -172.0077 173.1255 -1.774 173.56 54.0716 -69.723 1.8492 -117.6391 118.5662 -174.7351 6.0749 1.0524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:15,16,18,10,13,9,7,17,6,14,12,20,19,8,11,2,5,4,1,3/E:(1,2)/CRV:8.3,10.3,12.3,17.1/rA:42OOOOO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7s8;s1s6;s2s7;s11;s12;s8;s8;s13s14;s11;s3s4s14;s3s5s17;s6;s7;s9;s9;s10;s10;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721665 0.000000 4.756296 4.414022 0.000000 5.877150 3.331912 2.355573 0.000000 4.285011 5.360747 2.293682 4.374226 0.000000 2.438457 3.002746 5.302318 5.440213 5.367882 0.000000 2.977863 2.454475 4.722346 4.503484 5.430149 1.541553 0.000000 4.228006 4.178589 7.181754 6.840584 7.656456 2.457726 2.469307 0.000000 2.996528 4.250444 6.659195 6.782805 6.704458 1.541941 2.378784 1.540391 0.000000 4.230092 3.037905 6.100425 5.467164 6.958013 2.419102 1.541499 1.542278 2.444540 0.000000 1.431940 3.834954 4.796781 5.577930 4.280683 1.552044 2.623341 3.860408 2.581153 3.857326 0.000000 3.823155 1.425797 3.720714 3.041034 4.846923 2.616245 1.536239 3.817333 3.814971 2.549051 3.333278 0.000000 2.418328 3.521675 3.726920 4.671428 3.007190 2.588900 3.240247 5.034230 3.964103 4.654160 1.545296 3.214532 0.000000 3.542418 2.353193 2.292543 2.380014 3.418692 3.227098 2.536064 4.986598 4.606398 3.889787 3.228044 1.492436 2.564052 0.000000 5.439913 4.582393 8.221238 7.637614 8.638183 3.330214 3.603755 1.536709 2.529166 2.526659 4.771180 4.678181 5.834157 5.947737 0.000000 4.883065 5.506396 8.081837 7.827368 8.631902 3.720350 3.519693 1.533013 2.528788 2.538933 4.907745 4.914783 6.201890 6.023590 2.499032 0.000000 2.963021 3.123185 2.311689 3.307091 2.397931 3.191321 3.108941 5.392516 4.632866 4.607262 2.581557 2.536262 1.488401 1.332317 6.334280 6.475046 0.000000 2.390112 4.997748 6.103363 6.978000 5.136242 2.538495 3.949783 4.483246 3.003538 4.908196 1.541136 4.753065 2.494316 4.686948 5.100232 5.484730 3.873134 0.000000 4.659991 3.382926 1.428397 1.418477 3.457966 4.674066 3.781006 6.234221 5.979126 4.989261 4.595773 2.591395 3.789652 1.482908 7.240700 7.125657 2.324227 6.050269 0.000000 3.887649 4.313186 1.363822 3.282099 1.219299 4.628676 4.443849 6.791297 6.015609 5.942198 3.822259 3.713489 2.602603 2.245273 7.790713 7.776036 1.472194 4.965824 2.280819 0.000000 3.375082 2.635972 5.649526 5.520586 5.685386 1.099075 2.172975 2.797095 2.154194 2.737043 2.169900 2.812587 2.793510 3.528507 3.158202 4.261663 3.497584 2.797662 4.995565 4.960275 0.000000 2.591850 3.380027 4.597125 4.716284 5.333837 2.169034 1.099943 2.887456 2.685730 2.141408 2.806350 2.153051 3.522696 2.730169 4.274564 3.507928 3.246942 4.188285 3.751306 4.384278 3.075309 0.000000 2.584850 4.979331 6.716752 7.112208 6.691440 2.178849 2.776042 2.180892 1.097329 3.014634 2.720026 4.272230 4.210122 4.866949 3.400141 2.542433 4.819847 3.143100 6.137618 6.071591 3.057390 2.630735 0.000000 3.572311 4.881532 7.440600 7.610863 7.236741 2.196182 3.355401 2.196947 1.095634 3.342155 2.968139 4.678447 4.351489 5.418055 2.571820 3.105304 5.278479 2.818688 6.848678 6.665264 2.426419 3.750393 1.764386 0.000000 5.036553 2.629995 6.366622 5.379280 7.316478 2.928531 2.191425 2.180309 3.156325 1.095330 4.418625 2.648831 4.996485 4.118498 2.492253 3.304728 4.921194 5.405689 5.178724 6.265662 2.833733 3.033835 3.929122 3.854318 0.000000 4.752854 3.693248 6.315341 5.590433 7.421730 3.348326 2.176502 2.207507 3.252456 1.096475 4.650105 2.978801 5.416650 4.268184 3.248490 2.555336 5.149490 5.793617 5.117683 6.351632 3.796903 2.335618 3.552136 4.212226 1.754530 0.000000 4.613589 2.040182 3.977986 2.862359 5.509083 3.522176 2.147827 4.177218 4.490252 2.700934 4.327472 1.097792 4.249294 2.111890 5.058833 5.060579 3.373333 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1.3373 -14.7085 -18.6003 -5443.6130 -1667.0731 -595.6823 276.4017 3.6249 111.0311 27.2909 -20.3838 13.9977 -1091.9545 -949.3742 -393.1403 -47.2567 -70.1494 -11.3014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:15,16,18,10,13,9,7,17,6,14,12,20,19,8,11,2,5,4,1,3/E:(1,2)/CRV:8.3,10.3,12.3,17.1/rA:42OOOOO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7s8;s1s6;s2s7;s11;s12;s8;s8;s13s14;s11;s3s4s14;s3s5s17;s6;s7;s9;s9;s10;s10;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.816077 0.000000 5.220671 4.393068 0.000000 5.985971 2.923219 2.425050 0.000000 4.826231 5.552182 2.345140 4.463409 0.000000 2.432294 3.022424 5.365106 5.190702 5.439092 0.000000 2.821103 2.457379 4.937036 4.450753 5.625670 1.562078 0.000000 4.302925 3.792391 7.331646 6.517522 7.806865 2.463744 2.521347 0.000000 3.135235 4.087520 6.884317 6.570099 6.916891 1.548529 2.427904 1.557897 0.000000 4.026544 2.993470 6.320618 5.401794 7.168825 2.498909 1.565055 1.568189 2.440825 0.000000 1.487980 4.059373 4.998996 5.531226 4.487532 1.555395 2.622091 3.892690 2.615721 3.875047 0.000000 3.751902 1.487586 3.812506 2.938331 4.997915 2.609701 1.532502 3.723911 3.797425 2.574379 3.401762 0.000000 2.487422 3.940299 3.782748 4.674455 3.020332 2.588646 3.314420 5.048763 3.974662 4.779010 1.554304 3.394562 0.000000 3.594760 2.422631 2.395459 2.391418 3.535965 3.160779 2.562496 4.946233 4.619936 3.944860 3.262114 1.509540 2.631341 0.000000 5.403696 3.617546 7.668111 6.536618 8.188909 3.135328 3.393078 1.552728 2.555323 2.556385 4.625601 4.144472 5.514824 5.374012 0.000000 5.216269 5.238273 8.718704 7.909239 9.189923 3.831427 3.793926 1.545323 2.568493 2.584876 5.082207 5.072780 6.396201 6.328889 2.531482 0.000000 3.128864 3.333271 2.384318 3.315842 2.482308 3.142210 3.163107 5.387375 4.669636 4.692231 2.632109 2.621867 1.503411 1.364071 5.832006 6.785959 0.000000 2.469975 5.272936 6.265177 6.895146 5.299885 2.565425 3.957716 4.482425 2.969922 4.933683 1.546460 4.849319 2.504910 4.726781 5.080429 5.478426 3.917630 0.000000 4.915605 3.249837 1.478584 1.451624 3.535977 4.671382 3.919276 6.295046 6.109641 5.136407 4.712592 2.601241 3.841767 1.518917 6.629756 7.644535 2.353565 6.144965 0.000000 4.295827 4.429422 1.438627 3.356413 1.240486 4.634095 4.593660 6.877613 6.157971 6.107800 3.953127 3.819359 2.573816 2.330241 7.262922 8.276203 1.500426 5.052620 2.350366 0.000000 3.366764 2.550945 5.299584 4.886118 5.393410 1.108369 2.183956 2.803337 2.178614 2.960629 2.158613 2.695223 2.672056 3.208809 2.883831 4.297957 3.182043 2.921844 4.634007 4.597346 0.000000 2.255498 3.395848 4.932009 4.844939 5.545276 2.162199 1.105938 3.186327 2.881583 2.194272 2.665571 2.134120 3.426233 2.759885 4.326249 4.177255 3.244546 4.048113 4.018652 4.570474 3.042227 0.000000 2.766291 4.878499 7.213559 7.135230 7.160035 2.178306 2.787322 2.197472 1.108811 2.834944 2.770735 4.290814 4.283797 5.013251 3.499401 2.677332 5.006277 3.057666 6.486762 6.454065 3.082802 2.812034 0.000000 3.782004 4.720448 7.542728 7.268657 7.334876 2.228719 3.423301 2.219313 1.105377 3.420560 3.018548 4.661180 4.322964 5.377599 2.701734 2.999996 5.250099 2.822726 6.879293 6.695321 2.489751 3.928700 1.792109 0.000000 4.953857 2.608014 6.380094 5.053876 7.498863 3.228302 2.217658 2.211608 3.331774 1.104713 4.663975 2.586573 5.334278 4.089405 2.570361 3.165395 5.038273 5.766709 5.072340 6.365477 3.371431 2.986880 3.884957 4.183273 0.000000 4.232681 3.918089 6.815758 6.008590 7.725997 3.279601 2.204812 2.210689 3.032144 1.106440 4.447717 3.230890 5.441614 4.520251 3.430933 2.602181 5.302916 5.510317 5.610777 6.665957 3.941083 2.315872 3.040508 4.061557 1.785646 0.000000 4.427046 2.118772 4.096527 2.958343 5.644674 3.544620 2.157086 4.187667 4.527943 2.761865 4.351622 1.112880 4.381760 2.142831 4.684208 5.345014 3.435607 5.833903 2.694231 4.421856 3.735441 2.470460 4.900188 5.482751 2.563203 3.126286 0.000000 2.731559 5.012429 4.015562 5.387061 2.630788 3.536683 4.263617 5.989174 4.784116 5.746371 2.186555 4.373385 1.108959 3.419928 6.537393 7.249950 2.121523 2.713273 4.410994 2.631986 3.717272 4.170530 4.921195 5.059836 6.368012 6.310820 5.281866 0.000000 3.429671 3.918533 4.167867 4.804182 3.316610 2.875849 3.828922 5.227513 4.197305 5.152157 2.169107 3.794371 1.110531 3.141946 5.389174 6.645638 2.120169 2.667489 4.267197 2.989720 2.531269 4.202117 4.722479 4.323007 5.586289 5.968744 4.863790 1.761516 0.000000 6.291720 3.964346 8.228890 6.828208 8.985283 4.079466 4.009140 2.199107 3.521754 2.872008 5.613839 4.589964 6.446986 5.951107 1.106762 2.742687 6.591701 6.163851 7.068280 7.985815 3.839316 4.925960 4.351967 3.748869 2.532249 3.592094 4.912702 7.498806 6.340563 0.000000 5.265712 2.768092 6.862425 5.671222 7.412772 2.851496 3.155765 2.211427 2.835840 2.743910 4.299648 3.565046 4.908282 4.680673 1.104637 3.505160 5.127380 4.869715 5.874481 6.486889 2.264819 4.215521 3.894357 3.002546 2.596805 3.794778 4.228897 5.974954 4.660224 1.779316 0.000000 5.843308 4.521330 8.434499 7.427425 8.716357 3.636600 4.244084 2.206341 2.807706 3.526318 4.966663 5.083411 5.924135 6.190029 1.107208 2.821599 6.466163 5.085592 7.504146 7.893435 3.327379 5.121647 3.729176 2.505892 3.664672 4.327997 5.716763 6.879659 5.682161 1.789555 1.797676 0.000000 6.102164 5.456649 9.171746 8.109878 9.871868 4.621234 4.317616 2.200625 3.534708 2.861907 5.978008 5.402420 7.192933 6.785030 2.793153 1.106675 7.415052 6.493658 7.981255 8.880092 4.983197 4.751281 3.718605 3.991868 3.100080 2.760630 5.496280 8.104230 7.424215 2.544027 3.786521 3.204397 0.000000 5.723449 5.949593 9.468150 8.717133 9.744503 4.312283 4.609344 2.201973 2.863051 3.551427 5.464313 5.910539 6.830976 7.094674 2.780432 1.107039 7.409844 5.559042 8.471964 8.910231 4.677592 5.027793 2.995903 2.880130 4.105617 3.684035 6.300639 7.640560 6.971245 3.069482 3.823658 2.616468 1.786391 0.000000 4.889173 5.723729 8.776941 8.182880 9.202161 4.034431 3.877952 2.200215 2.802540 2.833818 5.068165 5.270790 6.465186 6.432866 3.506646 1.106649 6.852921 5.493818 7.740901 8.316798 4.736892 3.959066 2.458671 3.383528 3.616092 2.470824 5.464264 7.216807 6.879797 3.775943 4.373978 3.830647 1.789311 1.789946 0.000000 3.439272 5.194340 6.551550 6.973991 5.586433 2.795530 4.326822 4.555412 3.158134 5.185840 2.204735 5.086170 2.834720 5.027713 4.812380 5.631120 4.241423 1.105318 6.426227 5.352561 2.737453 4.668920 3.559368 2.717644 5.886604 5.921475 6.143128 3.181266 2.540292 5.914818 4.505876 4.669614 6.605463 5.592672 5.850439 0.000000 2.657710 5.811368 7.142169 7.664341 6.290642 2.853875 4.177685 4.232061 2.678011 4.885347 2.187260 5.330076 3.471357 5.430094 5.000459 4.951106 4.780351 1.102042 6.897232 5.990952 3.410505 4.180693 2.487514 2.434537 5.822932 5.323341 6.227884 3.685277 3.722540 6.064068 5.032049 4.907975 6.026778 4.922025 4.862136 1.788727 0.000000 2.800342 6.068890 6.339207 7.327699 5.001912 3.530835 4.798326 5.559633 4.041893 5.907257 2.200313 5.557867 2.677390 5.165811 6.179659 6.521903 4.136704 1.107890 6.463030 5.007669 3.868647 4.738275 3.995357 3.903561 6.746265 6.424017 6.527133 2.413491 2.894242 7.261252 5.921041 6.177891 7.549270 6.598052 6.451134 1.787103 1.790634 0.000000 5.208572 3.914267 2.077925 2.118303 4.195356 5.240005 4.241336 6.666348 6.575265 5.345872 5.296802 3.024527 4.598543 2.224154 7.159017 7.888420 3.136378 6.792021 1.108017 3.088330 5.377355 4.125693 6.819141 7.450228 5.284305 5.614807 2.731502 5.089241 5.182841 7.516244 6.514817 8.099629 8.160102 8.799222 7.871341 7.198180 7.447016 7.098911 0.000000 0.991084 5.654157 5.439623 6.552958 4.671182 3.299778 3.789789 5.232116 3.962520 5.016542 2.032806 4.593428 2.703331 4.188872 6.307368 6.084389 3.473793 2.576704 5.385116 4.383509 4.136592 3.185174 3.519547 4.456817 5.941951 5.186319 5.264717 2.528526 3.662056 7.231469 6.149267 6.668149 7.009687 6.514348 5.700659 3.634328 2.800841 2.496287 5.666834 0.000000 5.500839 0.996551 3.995014 2.145904 5.418974 3.910917 3.307343 4.777391 5.064523 3.899523 4.762171 2.015709 4.353381 2.511868 4.519640 6.200336 3.490535 6.000752 2.859935 4.287536 3.389881 4.121960 5.835908 5.673689 3.401760 4.744098 2.385681 5.356700 4.277469 4.768189 3.614538 5.403655 6.354006 6.924350 6.678948 5.897708 6.635274 6.702474 3.573962 6.271223 0.000000 6.846356 3.852051 2.672658 0.990637 4.859842 6.172145 5.383693 7.460406 7.549795 6.290999 6.458771 3.866658 5.526089 3.272653 7.462430 8.822769 4.117418 7.822373 2.023381 3.866176 5.873757 5.709283 8.091902 8.258728 5.886858 6.834811 3.726090 6.145258 5.657063 7.691304 6.595475 8.366744 8.972539 9.655795 9.080781 7.910194 8.610907 8.198781 2.369101 7.362966 3.005102 0.000000 0.5723455 0.2459597 0.1921344 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= 236 236 237 237 237 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12307 LenP2D= 39816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.68D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -959.162057241918 -959.165507633105 -0.003450391187 -959.521788110002 -0.356280476898 -959.466930651591 0.054857458411 -959.648929571171 -0.181998919579 -959.666827503777 -0.017897932607 -959.667719289191 -0.000891785414 -959.668094166247 -0.000374877056 -959.668103405296 -0.000009239049 -959.668517052595 -0.000413647299 -959.668517504287 -0.000000451692 -959.668517925206 -0.000000420919 -959.668518144896 -0.000000219691 -959.668518221968 -0.000000077072 -959.668518227692 -0.000000005724 -959.668518227835 -0.000000000142 -959.668518227893 -0.000000000058 -959.668518227937 -0.000000000045 -959.668518228 18 9.565411519671e+02 -5.745550360110e+03 2.078212342584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81138443e+00 1.05284552e+00 -4.51963245e-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 8 8 8 8 8 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 -0.008850575 0.016159131 -0.028427644 0.006686468 -0.007414091 0.031390293 0.042479192 0.011333119 -0.021558659 -0.004136498 0.004105530 0.011330403 0.029440129 -0.033501652 -0.001659940 0.002230015 -0.008535741 -0.014342635 0.001655746 0.004689061 0.000866910 -0.012176906 0.001392954 -0.000149402 0.001899174 -0.006927334 0.003460009 0.006783642 0.003566028 -0.005460192 -0.004897976 -0.003432820 0.024809715 0.000851155 -0.000906086 -0.019548791 0.004139991 -0.001163238 0.003975185 -0.029466479 0.017165746 0.003109072 -0.000947586 -0.000174169 0.001177103 -0.000880684 0.001017276 -0.001805745 -0.006748784 -0.009197587 0.002599358 -0.002083699 -0.000610312 0.003995304 -0.015720279 0.011354768 0.000477189 -0.020957099 -0.014823558 0.014219130 0.004560540 0.001361448 0.005625041 0.003499968 -0.005253148 -0.003745370 0.002925392 -0.002177285 -0.004943884 -0.004541698 -0.003205767 0.003107165 -0.000006690 0.004139213 0.008119078 -0.002175806 0.004362962 -0.004702699 0.000234645 0.007309659 -0.010463696 0.004184092 -0.005547685 -0.000049420 -0.002130095 0.001088611 0.006101463 -0.002779407 0.006652631 0.000232685 0.003922391 -0.000605901 0.006051787 -0.005402837 -0.004326764 0.000250597 -0.003877294 0.006279508 -0.000463777 -0.004963615 -0.005001624 -0.000216343 0.003784659 -0.001209671 -0.005458610 -0.001841826 -0.000673640 0.006760169 -0.005353085 0.002859173 -0.002336399 0.007145042 -0.004334404 0.001272573 0.002166053 0.000201954 -0.011515912 0.009310004 -0.012221441 -0.005019857 -0.010132865 0.011800843 0.006323631 0.012173486 0.014404305 -0.003384887 0.042479192 0.010205442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -959.698594701064 -959.698621611546 -0.000026910482 -959.698589188083 0.000032423463 -959.698587755353 0.000001432730 -959.698590419953 -0.000002664600 -959.698590443205 -0.000000023253 -959.698590655764 -0.000000212559 -959.698590662778 -0.000000007014 -959.698590663317 -0.000000000538 -959.698590663416 -0.000000000100 -959.698590663439 -0.000000000023 -959.698590663 11 9.551183107851e+02 -5.710394308855e+03 2.061737317920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -18.811178 -18.809513 -18.772543 -18.761535 -18.759980 -10.035211 -10.033714 -9.968264 -9.963905 -9.945546 -9.942579 -9.916947 -9.900802 -9.896945 -9.895762 -9.893245 -9.879700 -9.878032 -9.873187 -9.867226 -1.022562 -0.979877 -0.941830 -0.930288 -0.925601 -0.781269 -0.761430 -0.723488 -0.699047 -0.673627 -0.646587 -0.631739 -0.612690 -0.603600 -0.577604 -0.551732 -0.538909 -0.514652 -0.498217 -0.494865 -0.470873 -0.469586 -0.456722 -0.438250 -0.419709 -0.413842 -0.399897 -0.398176 -0.390729 -0.380394 -0.378192 -0.374635 -0.370086 -0.363575 -0.362307 -0.352424 -0.348918 -0.336074 -0.330938 -0.325527 -0.318388 -0.311871 -0.298222 -0.294301 -0.281892 -0.277503 -0.276326 -0.271410 -0.266994 -0.263906 -0.258972 -0.257362 -0.250853 -0.239075 -0.224792 -0.219578 -0.102341 0.001686 0.025297 0.034799 0.052765 0.069495 0.078830 0.083594 0.092834 0.095351 0.099621 0.104907 0.113188 0.119163 0.122279 0.129775 0.131197 0.134780 0.137468 0.147730 0.148644 0.150926 0.160969 0.162497 0.166196 0.170403 0.178074 0.181080 0.183830 0.188361 0.194567 0.197442 0.204673 0.211123 0.215885 0.216860 0.224028 0.233818 0.243850 0.248602 0.250592 0.261382 0.262541 0.271491 0.286974 0.292024 0.297066 0.299845 0.307688 0.310497 0.324983 0.330692 0.337880 0.344746 0.345400 0.355250 0.362675 0.368825 0.378014 0.386047 0.391907 0.399083 0.403051 0.413417 0.420526 0.432161 0.438182 0.448630 0.459474 0.460641 0.467010 0.480949 0.494030 0.499544 0.508953 0.516235 0.519230 0.526314 0.545236 0.556314 0.569846 0.578287 0.592896 0.600625 0.629452 0.640140 0.651874 0.673986 0.681947 0.712646 0.717008 0.740321 0.752485 0.760602 0.778579 0.794547 0.811497 0.823260 0.825837 0.836663 0.840175 0.848586 0.865919 0.883948 0.895868 0.908909 0.915889 0.932333 0.941046 0.958107 0.975374 0.978167 0.995228 1.001883 1.024533 1.038338 1.047410 1.063428 1.069526 1.077505 1.091205 1.102011 1.120773 1.135454 1.154337 1.156331 1.165419 1.182660 1.191872 1.207364 1.221386 1.235351 1.256277 1.267351 1.301994 1.314508 1.333343 1.342457 1.391260 1.464973 1.491846 1.539180 1.584737 1.603946 1.687821 1.751837 1.772437 1.799649 22.351206 22.491433 22.511961 22.526071 22.576747 22.584690 22.636301 22.661774 22.666766 22.676109 22.684256 22.723873 22.739706 22.746329 22.778230 41.441913 41.505095 41.543643 41.546112 41.552522 29.115454 29.118042 29.116773 29.117938 29.118031 15.955456 15.959709 15.961069 15.958318 15.952655 15.951504 15.954788 15.960064 15.956621 15.956402 15.955103 15.956002 15.956591 15.956303 15.956241 2.383612 2.611124 2.783590 2.473987 2.509669 1.654523 1.434932 1.596560 1.518448 1.669782 1.467379 1.627454 1.487148 1.327771 1.471927 1.572672 1.888968 1.559064 1.396486 1.554267 1.423841 1.321751 1.519580 1.439608 1.247657 1.545632 1.334533 1.403238 1.319336 1.609902 1.592511 1.470708 1.272597 1.405034 1.207547 1.834249 1.137197 1.407040 1.481309 1.837013 1.146349 1.436193 1.419204 1.819298 2.265473 1.527300 1.333015 1.931293 2.207752 1.370082 1.418211 1.433789 1.671616 2.359711 2.261883 2.225280 1.948043 2.034534 1.582247 1.402461 2.384630 1.382996 1.471745 1.510519 1.883274 1.583818 1.383124 1.381172 1.347252 1.869575 1.301490 1.733332 1.365764 1.568058 1.258169 1.230514 1.267561 1.361778 1.162756 1.607102 1.235962 1.367605 1.371753 1.905854 1.366219 1.366072 1.335465 1.482029 1.600301 1.518184 1.576623 1.336371 1.864279 1.567194 1.516361 1.340211 1.546717 1.530100 1.754205 1.547912 1.739450 1.571080 1.449840 2.034623 1.547022 1.586619 2.052318 1.490839 1.759844 2.025288 2.014712 1.557020 1.956783 1.996968 1.499711 2.466476 1.612561 1.907392 1.927896 2.170508 2.427011 1.931863 1.803490 2.694870 2.372419 2.108859 2.388369 2.534540 2.093250 2.020902 2.100100 2.232229 2.217966 1.922523 2.077813 2.492504 2.128386 1.977084 2.095613 2.028602 2.481986 2.248976 2.288034 2.287952 2.010690 2.424538 2.724564 2.657539 2.588471 2.628156 2.529448 2.652558 2.493108 2.700198 2.706309 2.617298 2.840119 2.516474 2.921473 2.989531 2.707795 2.673007 2.834089 2.857092 2.845801 2.980215 3.029295 2.973728 2.957935 2.890764 2.837627 2.926778 2.858454 2.773170 2.875291 2.784372 2.729316 2.873508 2.809397 2.668966 2.915698 2.682054 2.739911 2.795871 2.750307 2.953011 2.790219 2.918464 2.995227 2.895498 2.860035 3.017958 2.866384 2.857940 3.009479 3.001278 3.496206 3.149379 4.717981 3.523971 5.027831 5.102197 5.140434 4.939689 57.410826 57.412294 57.409831 57.395952 57.408861 57.415173 57.393880 57.399312 57.400341 57.400945 57.385284 57.374825 57.402136 57.385577 57.409794 105.850771 105.849945 105.844560 105.842493 105.845061 9.551183107851D+02 PT12506.600S 2017-08-30T19:40:13.000+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 O O O O O 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 -0.454651 -0.407835 -0.163553 -0.370158 -0.203735 -0.119960 -0.152233 0.491169 -0.631559 -0.610452 0.272839 -0.356756 -0.630408 0.425634 -0.798252 -0.796416 0.082042 -0.800823 -0.345395 0.106860 0.259005 0.283504 0.263824 0.224106 0.203936 0.224467 0.209751 0.246432 0.254665 0.216831 0.219326 0.217724 0.212342 0.218200 0.222258 0.220413 0.263091 0.212094 0.235664 0.344563 0.343608 0.367840 0.00000 -10.03521 -10.03371 -9.96826 -9.96391 -9.94555 -9.94258 -9.91695 -9.90080 -9.89694 -9.89576 -9.89324 -9.87970 -9.87803 -9.87319 -9.86723 -1.02256 -0.97988 -0.94183 -0.93029 -0.92560 -0.78127 -0.76143 -0.72349 -0.69905 -0.67363 -0.64659 -0.63174 -0.61269 -0.60360 -0.57760 -0.55173 -0.53891 -0.51465 -0.49822 -0.49487 -0.47087 -0.46959 -0.45672 -0.43825 -0.41971 -0.41384 -0.39990 -0.39818 -0.39073 -0.38039 -0.37819 -0.37464 -0.37009 -0.36357 -0.36231 -0.35242 -0.34892 -0.33607 -0.33094 -0.32553 -0.31839 -0.31187 -0.29822 -0.29430 -0.28189 -0.27750 -0.27633 -0.27141 -0.26699 -0.26391 -0.25897 -0.25736 -0.25085 -0.23907 -0.22479 -0.21958 -0.10234 0.00169 0.02530 0.03480 0.05276 0.06950 0.07883 0.08359 0.09283 0.09535 0.09962 0.10491 0.11319 0.11916 0.12228 0.12978 0.13120 0.13478 0.13747 0.14773 0.14864 0.15093 0.16097 0.16250 0.16620 0.17040 0.17807 0.18108 0.18383 0.18836 0.19457 0.19744 0.20467 0.21112 0.21588 0.21686 0.22403 0.23382 0.24385 0.24860 0.25059 0.26138 0.26254 0.27149 0.28697 0.29202 0.29707 0.29984 0.30769 0.31050 0.32498 0.33069 0.33788 0.34475 0.34540 0.35525 0.36268 0.36883 0.37801 0.38605 0.39191 0.39908 0.40305 0.41342 0.42053 0.43216 0.43818 0.44863 0.45947 0.46064 0.46701 0.48095 0.49403 0.49954 0.50895 0.51624 0.51923 0.52631 0.54524 0.55631 0.56985 0.57829 0.59290 0.60063 0.62945 0.64014 0.65187 0.67399 0.68195 0.71265 0.71701 0.74032 0.75249 0.76060 0.77858 0.79455 0.81150 0.82326 0.82584 0.83666 0.84018 0.84859 0.86592 0.88395 0.89587 0.90891 0.91589 0.93233 0.94105 0.95811 0.97537 0.97817 0.99523 1.00188 1.02453 1.03834 1.04741 1.06343 1.06953 1.07750 1.09121 1.10201 1.12077 1.13545 1.15434 1.15633 1.16542 1.18266 1.19187 1.20736 1.22139 1.23535 1.25628 1.26735 1.30199 1.31451 1.33334 1.34246 1.39126 1.46497 1.49185 1.53918 1.58474 1.60395 1.68782 1.75184 1.77244 1.79965 22.35121 22.49143 22.51196 22.52607 22.57675 22.58469 22.63630 22.66177 22.66677 22.67611 22.68426 22.72387 22.73971 22.74633 22.77823 41.44191 41.50509 41.54364 41.54611 41.55252 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13236 0.85943 0.94219 0.93494 1.27674 1.13354 1.02394 0.47674 0.36503 0.32963 1.13237 0.85941 0.94410 0.93406 1.15384 1.22844 1.04457 0.41382 0.43138 0.31850 1.13249 0.85916 0.96073 0.88933 1.14087 0.99992 1.25277 0.34742 0.18363 0.44808 1.13233 0.85950 0.94343 0.90432 1.15334 1.09707 1.19636 0.42322 0.32041 0.42162 1.13255 0.85912 0.98063 0.85112 1.23013 1.12989 1.01126 0.35092 0.29968 0.35336 1.17431 0.81396 0.72003 0.61336 0.86081 0.84896 0.91405 0.01320 0.04025 0.17177 1.17430 0.81398 0.72151 0.59008 0.86181 0.85787 0.90994 0.01291 0.00788 0.16043 1.17440 0.81396 0.72617 0.48184 0.85987 0.84265 0.85421 -0.08148 -0.01460 -0.09984 1.17430 0.81406 0.71948 0.68582 0.85737 0.88200 0.91935 0.13291 0.13506 0.26306 1.17430 0.81411 0.71856 0.70170 0.84289 0.90139 0.91218 0.08675 0.19934 0.21897 1.17453 0.81383 0.73999 0.51292 0.88349 0.90556 0.69171 0.05099 0.04688 -0.07859 1.17442 0.81387 0.73253 0.70185 0.88198 0.91090 0.76337 0.07940 0.20650 0.02283 1.17424 0.81403 0.72186 0.68360 0.88826 0.88609 0.91662 0.12495 0.15890 0.21796 1.17439 0.81368 0.75342 0.46057 0.90176 0.90702 0.77081 -0.15786 -0.12055 0.17783 1.17426 0.81425 0.72405 0.71721 0.92475 0.90593 0.87275 0.25464 0.22428 0.16391 1.17427 0.81424 0.72485 0.72372 0.88683 0.91529 0.90043 0.18533 0.24308 0.22368 1.17438 0.81378 0.75172 0.48285 0.88247 0.92680 0.77808 -0.03336 -0.05972 0.18769 1.17423 0.81423 0.72318 0.72070 0.92065 0.87648 0.92083 0.19894 0.17968 0.25671 1.17454 0.81393 0.75540 0.62738 0.82726 0.79552 0.86763 0.12214 0.09683 0.17162 1.17465 0.81379 0.80256 0.28533 0.90591 0.79680 0.73801 0.15615 0.06363 0.15702 0.51449 0.21148 0.51166 0.19340 0.51251 0.26017 0.51741 0.26174 0.51493 0.25055 0.51672 0.27116 0.51647 0.27127 0.50814 0.24576 0.50543 0.25135 0.51140 0.28169 0.51085 0.23313 0.51198 0.28937 0.51136 0.27631 0.51122 0.27971 0.51190 0.27517 0.50955 0.26636 0.51049 0.23129 0.51067 0.28124 0.51146 0.24401 0.48909 0.17401 0.47456 0.15026 0.47814 0.13760 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 O O O O O 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 -0.474546 -0.460497 -0.214402 -0.451612 -0.198638 -0.170709 -0.110710 0.442831 -0.583410 -0.570187 0.258686 -0.287646 -0.586508 0.318925 -0.776019 -0.791716 0.095306 -0.785619 -0.252250 0.106159 0.274038 0.294940 0.227318 0.220854 0.234517 0.212114 0.212264 0.246105 0.243218 0.206905 0.256019 0.198659 0.212324 0.209071 0.212927 0.224092 0.258221 0.208092 0.244533 0.336905 0.375189 0.384258 0.00000 -5.21796392e-01 5.50186403e-01 -4.31727571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3263 1.3984 -1.0973 2.2178 -137.2384 -105.0872 -120.7612 16.7560 -4.8145 -1.4455 -16.2094 15.9417 0.2678 16.7560 -4.8145 -1.4455 -9.2567 7.5452 -14.5648 59.6729 61.0263 -20.7106 31.7907 -2.5493 -13.0534 15.3250 -5530.9245 -1769.4112 -577.5957 259.0726 -279.1141 132.9067 41.6288 -194.9625 -27.9950 -1068.3848 -943.1056 -402.0839 23.9024 -66.1102 9.4784 0 -959.6985907 8.621E-9 2.424E-5 -12.051323,11.8522516,0.1990713,12.4576896,-3.5794417,-1.0746955 C01 [X(C15H22O5)] -0.5217964 0.5501864 -0.4317276 @ -0.000001677 -0.000010708 0.000033996 0.000004518 0.000016069 0.000017182 0.000040896 -0.000120559 0.000034645 -0.000022212 -0.000009413 0.000005033 0.000025308 -0.000048246 0.000019613 -0.000009274 0.000048264 -0.000013931 0.000010191 -0.000012495 0.000041725 -0.000034985 -0.000032700 -0.000002539 -0.000007083 0.000011350 0.000007194 0.000026393 0.000034912 -0.000024129 0.000025195 -0.000026761 -0.000025467 -0.000001171 -0.000013920 -0.000035288 -0.000007266 0.000003921 0.000010689 -0.000010757 -0.000003052 0.000019364 -0.000002270 0.000024960 -0.000000087 -0.000005388 0.000004224 -0.000019269 0.000016856 -0.000023754 -0.000019369 0.000001647 -0.000006745 -0.000001335 -0.000087985 0.000066243 -0.000023654 0.000005882 0.000138126 -0.000021535 0.000005349 -0.000012341 -0.000002076 -0.000002954 -0.000005728 0.000000328 0.000006943 -0.000002605 -0.000003914 -0.000002429 0.000003360 -0.000000311 -0.000014447 -0.000000819 0.000004517 -0.000003863 -0.000009648 -0.000004455 0.000004150 -0.000002732 -0.000002414 0.000005711 0.000002748 0.000011846 -0.000009294 0.000005688 0.000005530 0.000000161 -0.000003102 -0.000010497 -0.000003881 0.000000571 -0.000007531 -0.000000936 -0.000001850 -0.000005255 -0.000001666 -0.000005149 -0.000007597 0.000005725 -0.000005670 -0.000002241 0.000009413 -0.000006515 -0.000005331 -0.000000296 0.000004349 0.000005059 0.000001421 0.000000964 0.000006129 0.000003530 -0.000001081 0.000009261 0.000017047 -0.000006774 0.000006928 0.000007805 -0.000006351 0.000003287 -0.000003700 0.000004706 -0.000003244 0.000009394 0.000008264 -0.000000857 260.15749999999986 AuxInfo=1/0/N:15,16,18,10,13,9,7,17,6,14,12,20,19,8,11,2,5,4,1,3/E:(1,2)/CRV:8.3,10.3,12.3,17.1/rA:42OOOOO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7s8;s1s6;s2s7;s11;s12;s8;s8;s13s14;s11;s3s4s14;s3s5s17;s6;s7;s9;s9;s10;s10;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000156145 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:15,16,18,10,13,9,7,17,6,14,12,20,19,8,11,2,5,4,1,3/E:(1,2)/CRV:8.3,10.3,12.3,17.1/rA:42OOOOO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7s8;s1s6;s2s7;s11;s12;s8;s8;s13s14;s11;s3s4s14;s3s5s17;s6;s7;s9;s9;s10;s10;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13411.inp" -scrdir="/scratch/" chk=000156145-Freq.chk nprocshared=12 mem=21GB #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 000156145 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000285 0.000083 0.021329 0.005870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.918886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1733.8401096979 244 568 244 76 76 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 42 42 42 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 0 260.15749999999986 AuxInfo=1/0/N:15,16,18,10,13,9,7,17,6,14,12,20,19,8,11,2,5,4,1,3/E:(1,2)/CRV:8.3,10.3,12.3,17.1/rA:42OOOOO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7s8;s1s6;s2s7;s11;s12;s8;s8;s13s14;s11;s3s4s14;s3s5s17;s6;s7;s9;s9;s10;s10;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.816076 0.000000 5.220671 4.393069 0.000000 5.985971 2.923220 2.425050 0.000000 4.826232 5.552183 2.345139 4.463409 0.000000 2.432293 3.022423 5.365106 5.190702 5.439093 0.000000 2.821102 2.457379 4.937037 4.450753 5.625670 1.562078 0.000000 4.302925 3.792391 7.331647 6.517522 7.806866 2.463744 2.521346 0.000000 3.135235 4.087520 6.884317 6.570100 6.916892 1.548530 2.427904 1.557898 0.000000 4.026544 2.993469 6.320618 5.401794 7.168825 2.498909 1.565054 1.568189 2.440826 0.000000 1.487980 4.059373 4.998996 5.531226 4.487533 1.555394 2.622091 3.892689 2.615721 3.875047 0.000000 3.751901 1.487586 3.812507 2.938331 4.997915 2.609700 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3.841768 1.518917 6.629757 7.644535 2.353566 6.144965 0.000000 4.295827 4.429422 1.438626 3.356413 1.240486 4.634095 4.593660 6.877613 6.157971 6.107800 3.953127 3.819358 2.573817 2.330241 7.262922 8.276203 1.500426 5.052620 2.350366 0.000000 3.366763 2.550944 5.299583 4.886118 5.393410 1.108370 2.183957 2.803338 2.178615 2.960629 2.158613 2.695222 2.672055 3.208809 2.883832 4.297958 3.182042 2.921844 4.634008 4.597345 0.000000 2.255497 3.395848 4.932009 4.844939 5.545277 2.162198 1.105938 3.186327 2.881583 2.194272 2.665572 2.134120 3.426233 2.759886 4.326249 4.177255 3.244546 4.048112 4.018652 4.570474 3.042228 0.000000 2.766291 4.878498 7.213559 7.135230 7.160036 2.178306 2.787321 2.197472 1.108812 2.834944 2.770735 4.290813 4.283796 5.013251 3.499401 2.677332 5.006277 3.057666 6.486762 6.454065 3.082803 2.812034 0.000000 3.782004 4.720447 7.542728 7.268657 7.334877 2.228719 3.423300 2.219313 1.105376 3.420559 3.018547 4.661180 4.322964 5.377598 2.701734 2.999995 5.250098 2.822726 6.879293 6.695321 2.489751 3.928699 1.792109 0.000000 4.953857 2.608013 6.380094 5.053876 7.498864 3.228302 2.217658 2.211608 3.331775 1.104713 4.663975 2.586573 5.334278 4.089405 2.570361 3.165395 5.038273 5.766709 5.072340 6.365477 3.371431 2.986880 3.884957 4.183273 0.000000 4.232681 3.918089 6.815758 6.008589 7.725997 3.279600 2.204811 2.210689 3.032145 1.106440 4.447717 3.230889 5.441613 4.520251 3.430932 2.602181 5.302916 5.510316 5.610777 6.665957 3.941083 2.315872 3.040507 4.061556 1.785645 0.000000 4.427046 2.118773 4.096526 2.958342 5.644673 3.544620 2.157086 4.187667 4.527944 2.761865 4.351622 1.112881 4.381759 2.142830 4.684208 5.345014 3.435607 5.833903 2.694230 4.421855 3.735441 2.470460 4.900188 5.482751 2.563203 3.126287 0.000000 2.731559 5.012429 4.015562 5.387061 2.630788 3.536683 4.263618 5.989174 4.784117 5.746371 2.186556 4.373384 1.108959 3.419928 6.537393 7.249950 2.121523 2.713273 4.410994 2.631985 3.717272 4.170530 4.921195 5.059836 6.368012 6.310820 5.281865 0.000000 3.429671 3.918533 4.167867 4.804182 3.316611 2.875849 3.828922 5.227513 4.197305 5.152157 2.169107 3.794370 1.110532 3.141946 5.389174 6.645638 2.120169 2.667488 4.267197 2.989721 2.531268 4.202117 4.722479 4.323006 5.586288 5.968744 4.863790 1.761517 0.000000 6.291719 3.964346 8.228890 6.828208 8.985283 4.079466 4.009139 2.199106 3.521753 2.872008 5.613838 4.589963 6.446985 5.951106 1.106761 2.742686 6.591701 6.163851 7.068280 7.985815 3.839316 4.925959 4.351967 3.748868 2.532248 3.592094 4.912702 7.498806 6.340562 0.000000 5.265712 2.768091 6.862426 5.671222 7.412773 2.851497 3.155765 2.211427 2.835840 2.743910 4.299648 3.565046 4.908283 4.680673 1.104637 3.505159 5.127380 4.869716 5.874481 6.486890 2.264820 4.215522 3.894357 3.002546 2.596805 3.794777 4.228898 5.974955 4.660224 1.779315 0.000000 5.843307 4.521329 8.434499 7.427424 8.716357 3.636600 4.244083 2.206340 2.807705 3.526317 4.966662 5.083410 5.924134 6.190028 1.107208 2.821599 6.466162 5.085592 7.504146 7.893434 3.327379 5.121647 3.729176 2.505892 3.664671 4.327996 5.716763 6.879659 5.682160 1.789554 1.797675 0.000000 6.102164 5.456649 9.171746 8.109878 9.871868 4.621234 4.317616 2.200625 3.534708 2.861908 5.978008 5.402420 7.192932 6.785031 2.793153 1.106675 7.415052 6.493658 7.981255 8.880092 4.983197 4.751281 3.718605 3.991867 3.100081 2.760630 5.496280 8.104231 7.424215 2.544027 3.786521 3.204396 0.000000 5.723449 5.949593 9.468151 8.717133 9.744504 4.312284 4.609344 2.201974 2.863052 3.551428 5.464313 5.910539 6.830976 7.094674 2.780432 1.107040 7.409844 5.559042 8.471965 8.910232 4.677594 5.027794 2.995904 2.880130 4.105618 3.684035 6.300640 7.640560 6.971245 3.069482 3.823659 2.616469 1.786391 0.000000 4.889173 5.723729 8.776941 8.182880 9.202161 4.034431 3.877951 2.200215 2.802540 2.833819 5.068165 5.270790 6.465186 6.432866 3.506646 1.106650 6.852920 5.493818 7.740901 8.316798 4.736893 3.959066 2.458671 3.383528 3.616092 2.470824 5.464264 7.216807 6.879797 3.775943 4.373979 3.830647 1.789311 1.789947 0.000000 3.439273 5.194340 6.551551 6.973991 5.586434 2.795530 4.326823 4.555412 3.158134 5.185840 2.204735 5.086170 2.834720 5.027714 4.812380 5.631120 4.241423 1.105319 6.426227 5.352562 2.737453 4.668920 3.559368 2.717644 5.886604 5.921474 6.143128 3.181267 2.540292 5.914818 4.505877 4.669614 6.605463 5.592673 5.850439 0.000000 2.657710 5.811368 7.142168 7.664340 6.290642 2.853875 4.177685 4.232061 2.678010 4.885346 2.187259 5.330076 3.471356 5.430093 5.000458 4.951106 4.780350 1.102041 6.897231 5.990951 3.410505 4.180693 2.487514 2.434537 5.822932 5.323340 6.227884 3.685277 3.722539 6.064067 5.032049 4.907975 6.026778 4.922026 4.862136 1.788726 0.000000 2.800343 6.068890 6.339207 7.327699 5.001912 3.530836 4.798326 5.559634 4.041894 5.907257 2.200313 5.557867 2.677389 5.165811 6.179659 6.521903 4.136703 1.107890 6.463030 5.007669 3.868647 4.738275 3.995357 3.903562 6.746265 6.424017 6.527132 2.413491 2.894242 7.261252 5.921042 6.177892 7.549271 6.598052 6.451135 1.787103 1.790634 0.000000 5.208571 3.914267 2.077925 2.118303 4.195355 5.240004 4.241336 6.666347 6.575265 5.345871 5.296802 3.024527 4.598542 2.224153 7.159016 7.888419 3.136379 6.792020 1.108017 3.088329 5.377354 4.125693 6.819140 7.450227 5.284304 5.614806 2.731501 5.089240 5.182841 7.516243 6.514817 8.099628 8.160102 8.799222 7.871340 7.198180 7.447015 7.098910 0.000000 0.991084 5.654157 5.439623 6.552959 4.671183 3.299779 3.789789 5.232116 3.962520 5.016543 2.032806 4.593428 2.703331 4.188872 6.307368 6.084388 3.473793 2.576703 5.385117 4.383509 4.136592 3.185175 3.519547 4.456817 5.941952 5.186319 5.264718 2.528526 3.662057 7.231468 6.149268 6.668149 7.009687 6.514348 5.700659 3.634328 2.800841 2.496287 5.666833 0.000000 5.500839 0.996552 3.995014 2.145904 5.418974 3.910917 3.307344 4.777391 5.064523 3.899522 4.762170 2.015709 4.353380 2.511867 4.519640 6.200336 3.490535 6.000752 2.859935 4.287535 3.389881 4.121960 5.835908 5.673689 3.401760 4.744097 2.385680 5.356700 4.277468 4.768189 3.614539 5.403655 6.354006 6.924350 6.678948 5.897709 6.635273 6.702474 3.573961 6.271223 0.000000 6.846356 3.852051 2.672658 0.990637 4.859841 6.172145 5.383694 7.460406 7.549796 6.290999 6.458771 3.866658 5.526089 3.272652 7.462430 8.822769 4.117419 7.822373 2.023380 3.866176 5.873757 5.709283 8.091902 8.258728 5.886858 6.834811 3.726090 6.145258 5.657063 7.691304 6.595475 8.366744 8.972540 9.655796 9.080781 7.910195 8.610906 8.198781 2.369102 7.362967 3.005102 0.000000 C15H22O5 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 0 260.15749999999986 AuxInfo=1/0/N:15,16,18,10,13,9,7,17,6,14,12,20,19,8,11,2,5,4,1,3/E:(1,2)/CRV:8.3,10.3,12.3,17.1/rA:42OOOOO1CCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7s8;s1s6;s2s7;s11;s12;s8;s8;s13s14;s11;s3s4s14;s3s5s17;s6;s7;s9;s9;s10;s10;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5723455 0.2459597 0.1921344 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= 13530 NPrTT= 68382 LenC2= 12307 LenP2D= 39816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.68D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -959.212878956460 -959.150738260719 0.062140695740 -959.531045629813 -0.380307369093 -959.481963024411 0.049082605402 -959.662514216113 -0.180551191702 -959.696556279337 -0.034042063224 -959.697684545855 -0.001128266518 -959.698354023710 -0.000669477855 -959.698391300413 -0.000037276703 -959.698392996062 -0.000001695650 -959.698520894592 -0.000127898530 -959.698521621386 -0.000000726793 -959.698521233067 0.000000388319 -959.698521761449 -0.000000528382 -959.698521795134 -0.000000033685 -959.698521795674 -0.000000000540 -959.698521795808 -0.000000000135 -959.698521795790 0.000000000019 -959.698521795843 -0.000000000053 -959.698521796 19 9.551187005063e+02 -5.710394972048e+03 2.061737640048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275977. IVT= 202042 IEndB= 202042 NGot= 2818572288 MDV= 2371649252 LenX= 2371649252 LenY= 2371589275 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086206. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.75D+02 6.40D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 8.46D+01 2.18D+00. 126 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.32D-01 7.23D-02. 126 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.65D-04 1.26D-03. 70 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.17D-08 9.94D-06. 5 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.86D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 9.44D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 581 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.994 -10.375 187.457 0.430 7.706 131.506 292.803 -44.728 358.146 -2.508 22.014 244.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3671S 2017-08-30T19:45:24.000+02:00 -18.81119 -18.80951 -18.77255 -18.76153 -18.75999 -10.03521 -10.03372 -9.96826 -9.96390 -9.94553 -9.94257 -9.91695 -9.90079 -9.89693 -9.89576 -9.89324 -9.87969 -9.87803 -9.87318 -9.86721 -1.02257 -0.97988 -0.94183 -0.93029 -0.92560 -0.78127 -0.76142 -0.72349 -0.69904 -0.67363 -0.64658 -0.63174 -0.61269 -0.60360 -0.57760 -0.55173 -0.53891 -0.51465 -0.49822 -0.49487 -0.47088 -0.46958 -0.45672 -0.43825 -0.41971 -0.41384 -0.39989 -0.39817 -0.39072 -0.38039 -0.37819 -0.37463 -0.37008 -0.36357 -0.36231 -0.35242 -0.34891 -0.33607 -0.33094 -0.32553 -0.31838 -0.31187 -0.29822 -0.29430 -0.28190 -0.27750 -0.27632 -0.27141 -0.26700 -0.26390 -0.25896 -0.25736 -0.25085 -0.23908 -0.22479 -0.21958 -0.10234 0.00168 0.02530 0.03480 0.05276 0.06950 0.07884 0.08359 0.09282 0.09535 0.09963 0.10491 0.11319 0.11917 0.12229 0.12978 0.13120 0.13479 0.13747 0.14773 0.14864 0.15093 0.16098 0.16251 0.16620 0.17041 0.17808 0.18108 0.18384 0.18836 0.19457 0.19744 0.20467 0.21112 0.21589 0.21687 0.22403 0.23382 0.24385 0.24861 0.25060 0.26139 0.26254 0.27148 0.28697 0.29203 0.29707 0.29986 0.30770 0.31050 0.32497 0.33071 0.33791 0.34475 0.34542 0.35526 0.36269 0.36883 0.37802 0.38605 0.39195 0.39910 0.40305 0.41342 0.42053 0.43217 0.43818 0.44863 0.45948 0.46068 0.46700 0.48096 0.49406 0.49957 0.50899 0.51623 0.51925 0.52634 0.54528 0.55633 0.56988 0.57831 0.59292 0.60066 0.62945 0.64016 0.65188 0.67399 0.68201 0.71266 0.71702 0.74030 0.75249 0.76060 0.77858 0.79456 0.81152 0.82327 0.82583 0.83668 0.84018 0.84860 0.86592 0.88395 0.89588 0.90891 0.91589 0.93232 0.94106 0.95810 0.97537 0.97818 0.99522 1.00189 1.02454 1.03833 1.04742 1.06343 1.06953 1.07750 1.09120 1.10200 1.12078 1.13546 1.15432 1.15634 1.16542 1.18268 1.19187 1.20737 1.22138 1.23536 1.25629 1.26737 1.30201 1.31450 1.33333 1.34247 1.39125 1.46497 1.49184 1.53918 1.58474 1.60395 1.68782 1.75185 1.77241 1.79964 22.35121 22.49144 22.51196 22.52607 22.57675 22.58469 22.63631 22.66178 22.66677 22.67612 22.68426 22.72388 22.73972 22.74634 22.77824 41.44191 41.50509 41.54364 41.54611 41.55252 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 O O O O O 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 -0.474590 -0.460509 -0.214403 -0.451613 -0.198638 -0.170419 -0.110856 0.443111 -0.583305 -0.570213 0.258589 -0.287778 -0.586529 0.318813 -0.776038 -0.791894 0.095508 -0.785544 -0.252219 0.106093 0.273976 0.294964 0.227245 0.220820 0.234524 0.212095 0.212311 0.246109 0.243222 0.206873 0.256008 0.198638 0.212333 0.209092 0.212948 0.224084 0.258208 0.208071 0.244554 0.336909 0.375204 0.384244 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 O O O O O C C C C C C C C C C C C C C C -0.137681 -0.085304 -0.214403 -0.067369 -0.198638 0.103558 0.184108 0.443111 -0.135240 -0.123593 0.258589 -0.075467 -0.097199 0.318813 -0.114519 -0.157520 0.095508 -0.095181 -0.007665 0.106093 0.00000 5.42407823e-01 -5.41640252e-01 -4.16527313e-01 1.98993781e+02 -1.03751551e+01 1.87456791e+02 4.29581378e-01 7.70569152e+00 1.31505510e+02 -6.6288 -4.7567 -0.0008 -0.0007 -0.0006 4.4179 31.1560 54.9208 80.3074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9902 54.8816 80.2719 99.8557 114.5885 123.7771 149.1441 173.0611 202.1151 205.0189 223.8661 225.5667 244.9538 258.4343 269.9074 273.6151 290.5291 305.5611 326.4384 331.2528 334.3354 346.9018 382.6574 392.8784 408.6956 424.7835 451.3255 484.6155 505.5612 514.1864 522.0260 573.6199 585.5197 632.7776 652.7682 665.2445 699.3393 722.0662 759.4111 772.6151 783.1266 817.2272 866.2414 881.4669 895.4173 909.1313 915.7413 920.7385 937.7372 947.1992 957.0544 974.0915 977.2798 983.1769 1012.0465 1041.1199 1050.0977 1069.9617 1074.6256 1083.6235 1101.4648 1117.7157 1129.5686 1158.0044 1169.9563 1174.4701 1201.3505 1204.0342 1221.8350 1234.9609 1248.0482 1263.4957 1270.0820 1282.9098 1291.4906 1297.6680 1306.6653 1315.6953 1325.0920 1347.6323 1362.5982 1366.4392 1375.0239 1379.3526 1390.0811 1395.0764 1409.7238 1440.2065 1459.0945 1466.9591 1467.4958 1469.8968 1476.2740 1481.2911 1483.6654 1492.3150 1682.5114 1702.0823 2936.1843 2961.6117 2961.6775 2967.6993 2974.4099 2976.7033 2989.9422 2992.7758 3004.0227 3011.2013 3019.3125 3046.4246 3051.8983 3056.3726 3059.8387 3062.1001 3062.9042 3077.8654 3101.7323 3482.0867 3554.8738 3567.8398 4.0060 4.6587 3.6358 6.5887 3.0737 6.9930 4.8910 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