Gaussian 09 GINC-KIMIK2023 CBGUSER 000201352 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2477999999998 0 1 AuxInfo=1/0/N:16,22,13,11,9,7,8,10,21,19,12,18,17,15,20,14,6,5,3,4,2,1/E:(19,20)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:50SOO1O1NNCCCCCCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s7;s8;s9;s2s10;s11;s2;s14;s13;s5s15;s15;s14;s6s18;s19s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s18;s19;s5;s21;s22;s22;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8148.inp" -scrdir="/scratch/" chk=000201352.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201352 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 32 16 16 16 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 3 4 5 22 12 14 17 44 20 49 50 8 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 33 34 16 35 36 15 19 17 18 37 38 39 40 41 20 42 21 43 21 45 46 47 48 1.4489 1.4512 1.7258 1.7442 1.4602 1.3916 1.48 1.0315 1.4188 1.0128 1.0101 1.534 1.5345 1.1069 1.1061 1.5319 1.1059 1.1184 1.5335 1.1148 1.1061 1.5279 1.1077 1.1101 1.5354 1.1064 1.1065 1.1056 1.1005 1.5273 1.1077 1.1076 1.4139 1.3981 1.5091 1.392 1.0959 1.0954 1.0955 1.1338 1.1202 1.4141 1.0927 1.394 1.088 1.4098 1.0865 1.1005 1.1019 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 3 3 3 4 4 5 12 1 1 17 20 20 49 8 8 8 9 9 23 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 2 2 2 10 10 33 11 11 11 16 16 35 2 2 15 14 14 17 13 13 13 37 37 38 5 5 5 15 15 40 15 15 20 14 14 21 6 6 18 19 19 20 1 1 1 46 46 47 1 1 1 1 1 1 2 5 5 5 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 5 22 5 22 22 14 17 44 44 49 50 50 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 16 35 36 35 36 36 15 19 19 17 18 18 37 38 39 38 39 39 15 40 41 40 41 41 20 42 42 21 43 43 18 21 21 20 45 45 46 47 48 47 48 48 119.8795 108.2992 109.3517 106.3886 108.8838 102.6387 116.0009 116.5043 116.3374 110.6494 115.5453 115.7826 111.5452 110.8578 109.9717 110.1239 109.708 110.1166 105.947 111.8078 110.0 109.2981 110.5521 109.5376 105.4411 111.574 109.6916 110.0148 110.1634 110.1153 105.0839 112.8571 110.1074 109.7416 109.1988 108.803 105.8865 111.2908 109.9235 110.0667 109.7829 109.8107 105.8213 107.9094 102.5951 111.2396 111.8006 112.8951 109.9199 111.8496 109.7154 109.7739 109.9082 109.7825 105.6228 116.6485 121.2296 121.9365 117.3854 118.3477 124.2609 111.5123 111.1749 111.597 107.4346 107.3641 107.5378 116.589 109.7546 107.9185 107.8833 108.9696 105.1292 120.2666 121.1092 118.617 119.4108 120.0601 120.5268 119.3111 120.09 120.4748 119.5609 119.945 120.4874 113.0202 112.4955 113.7018 105.863 106.024 105.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 22 22 3 3 3 4 4 4 5 5 5 14 14 14 12 12 1 1 1 44 44 44 49 49 50 50 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 11 35 35 35 36 36 36 2 2 19 19 2 2 15 15 14 14 14 18 18 18 14 14 17 17 15 15 42 42 14 14 43 43 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 22 22 22 22 22 22 22 22 22 12 12 12 14 14 17 17 17 17 17 17 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 15 15 15 15 19 19 19 19 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 17 44 17 44 17 44 46 47 48 46 47 48 46 47 48 10 33 34 15 19 15 40 41 15 40 41 18 21 18 21 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 2 33 34 2 33 34 2 33 34 16 35 36 16 35 36 16 35 36 37 38 39 37 38 39 37 38 39 17 18 17 18 21 43 21 43 5 40 41 5 40 41 20 42 20 42 6 21 6 21 20 45 20 45 19 45 19 45 23.366 156.7255 -106.7393 26.6202 138.9502 -87.6903 -137.6317 -17.8034 101.4322 -4.9303 114.898 -125.8664 107.5464 -132.6252 -13.3897 -113.6999 128.128 10.6511 122.8058 -62.0507 81.838 -41.1608 -155.2135 -54.0292 -177.028 68.9192 -23.9621 160.0673 -157.0322 26.9971 173.8715 -62.8971 52.4214 52.3758 175.6072 -69.0743 -64.0152 59.2162 174.5347 -178.0306 -55.6732 59.4476 -56.3801 65.9772 -178.902 59.8519 -177.7907 -62.6699 177.2557 54.9556 -61.2174 54.3375 -67.9626 175.8644 -61.4326 176.2673 60.0943 179.8288 57.9838 -58.1927 57.7429 -64.1022 179.7213 -57.707 -179.552 64.2714 82.0533 -165.8557 -41.297 -155.1383 -43.0473 81.5114 -40.0031 72.0879 -163.3534 -179.0904 -56.8546 58.7927 -57.1638 65.0721 -179.2807 58.7829 -178.9813 -63.3341 -60.0182 -179.8896 60.0509 177.8563 57.985 -62.0746 62.0938 -57.7776 -177.8371 -5.3546 175.4948 179.5391 0.3884 -175.53 3.9145 -0.6456 178.799 173.6083 -62.4286 51.2065 -7.2961 116.667 -129.6979 0.001 179.009 -179.0865 -0.0785 -176.0819 -0.1271 4.8855 -179.1597 0.5039 179.5744 -178.938 0.1326 175.7952 -3.2702 -0.128 -179.1934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 274 300 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 50 50 50 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= 18528 NPrTT= 91496 LenC2= 15897 LenP2D= 47917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.33D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00270 0.00291 0.00301 0.00335 0.00344 0.00404 0.00427 0.00524 0.00626 0.00962 0.01097 0.01354 0.01454 0.01522 0.01819 0.01938 0.02030 0.02050 0.02103 0.02138 0.02154 0.02369 0.02774 0.03051 0.03438 0.03448 0.03464 0.03502 0.03532 0.04405 0.04776 0.04782 0.04799 0.04802 0.04805 0.04894 0.05469 0.05510 0.05554 0.05670 0.06238 0.06739 0.06886 0.08088 0.08309 0.08339 0.08387 0.08433 0.08465 0.08506 0.08670 0.09622 0.10394 0.10831 0.11371 0.11618 0.12224 0.12247 0.12268 0.12274 0.12371 0.12715 0.13086 0.13779 0.14270 0.14572 0.15851 0.15994 0.15999 0.16001 0.16004 0.16006 0.16013 0.16020 0.16072 0.16094 0.16233 0.21777 0.21899 0.21915 0.21935 0.22203 0.22307 0.22430 0.23162 0.23614 0.24047 0.24548 0.24867 0.24966 0.25073 0.25702 0.28599 0.28958 0.29048 0.29072 0.29223 0.29348 0.29674 0.29877 0.30647 0.31251 0.31586 0.31743 0.32097 0.32161 0.32626 0.32842 0.32860 0.32901 0.32946 0.32981 0.32994 0.33019 0.33034 0.33079 0.33105 0.33478 0.33535 0.33638 0.33793 0.34154 0.34195 0.34291 0.34464 0.35106 0.35266 0.36561 0.37674 0.40668 0.41483 0.42611 0.43557 0.44381 0.44663 0.45677 0.45799 0.46193 0.46893 0.47785 0.50019 0.59514 0.95607 RFO step: Lambda=-6.69253512D-08. 1 2 3 0.00157738 0.00000126 0.00000000 0.00000173 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 3.08316 3.09143 3.59187 3.58843 2.80941 2.68238 2.80299 1.96580 2.64326 1.91993 1.91856 2.92074 2.92162 2.09918 2.09914 2.92002 2.09755 2.09081 2.91922 2.09594 2.09854 2.90664 2.09974 2.09457 2.92142 2.09896 2.09953 2.08764 2.09303 2.91795 2.09518 2.09637 2.68713 2.66746 2.88521 2.66344 2.09148 2.09006 2.09164 2.09273 2.09129 2.69322 2.07444 2.66443 2.07048 2.68750 2.07236 2.07487 2.07662 2.07338 2.12843 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2.07341 2.12881 1.87843 1.88052 1.92254 1.87634 1.73647 2.06643 1.97412 1.81307 1.96518 2.10086 2.10712 2.06349 1.96629 1.90283 1.91774 1.90006 1.91833 1.85511 1.97964 1.91300 1.89255 1.91166 1.91371 1.84863 1.97821 1.89920 1.90865 1.90809 1.90710 1.85878 1.99024 1.91733 1.91677 1.88897 1.88554 1.86019 1.97259 1.90621 1.91563 1.90315 1.90756 1.85496 1.92820 1.83813 1.92230 1.93689 1.93393 1.90206 1.97437 1.89990 1.90432 1.91601 1.91186 1.85341 2.03551 2.15064 2.09560 2.06001 2.07978 2.14331 1.93795 1.94746 1.93625 1.88106 1.87704 1.88123 2.05122 1.87293 1.84653 1.91783 1.92098 1.84202 2.11742 2.10401 2.06060 2.10309 2.09406 2.08596 2.09626 2.11630 2.07061 2.09911 2.09094 2.09314 1.86142 1.84367 1.85059 1.96383 1.96292 1.96986 0.39352 2.52975 -1.96455 0.17169 2.35128 -1.79567 3.03106 -1.15909 0.93556 -0.92823 1.16481 -3.02373 1.07494 -3.11521 -1.02056 -1.77877 2.41179 0.36342 2.34917 -0.84991 1.38802 -0.78219 -2.74260 -0.66091 -2.83112 1.49165 -0.11176 3.03561 -3.08658 0.06080 3.00439 -1.13627 0.87420 0.89306 3.03559 -1.23712 -1.13352 1.00901 3.01948 -3.13670 -1.00984 1.01405 -1.02379 1.10307 3.12696 1.00154 3.12840 -1.13090 -3.00869 1.15075 -0.88983 1.13123 -0.99251 -3.03309 -0.89032 -3.01406 1.22854 3.11392 0.99212 -1.03502 0.99203 -1.12976 3.12628 -1.03597 3.12543 1.09828 1.22317 -3.02787 -0.91221 -2.92069 -0.88854 1.22711 -0.91290 1.11924 -3.04829 -3.12884 -0.99393 1.02157 -1.00533 1.12958 -3.13810 1.01559 -3.13269 -1.11719 -1.04584 3.13845 1.04050 3.11145 1.01256 -1.08540 1.08272 -1.01618 -3.11413 -0.03755 3.11775 -3.12358 0.03172 -3.11703 0.01187 -0.03482 3.09408 2.97379 -1.16184 0.85944 -0.18204 1.96551 -2.29640 -0.00077 3.08807 -3.12796 -0.03913 3.12036 -0.02687 0.03025 -3.11697 0.00656 -3.13344 -3.12239 0.02079 -3.12338 0.01662 0.02391 -3.11927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.007019 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.815894e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 3 4 5 22 12 14 17 44 20 49 50 8 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 33 34 16 35 36 15 19 17 18 37 38 39 40 41 20 42 21 43 21 45 46 47 48 1.6315 1.6359 1.9007 1.8989 1.4867 1.4195 1.4833 1.0403 1.3988 1.016 1.0153 1.5456 1.5461 1.1108 1.1108 1.5452 1.11 1.1064 1.5448 1.1091 1.1105 1.5381 1.1111 1.1084 1.546 1.1107 1.111 1.1047 1.1076 1.5441 1.1087 1.1094 1.422 1.4116 1.5268 1.4094 1.1068 1.106 1.1068 1.1074 1.1067 1.4252 1.0977 1.41 1.0957 1.4222 1.0966 1.098 1.0989 1.0972 -DE/DX = 0.0001|-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 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 A90 A91 3 3 3 4 4 5 12 1 1 17 20 20 49 8 8 8 9 9 23 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 2 2 2 10 10 33 11 11 11 16 16 35 2 2 15 14 14 17 13 13 13 37 37 38 5 5 5 15 15 40 15 15 20 14 14 21 6 6 18 19 19 20 1 1 1 46 46 47 1 1 1 1 1 1 2 5 5 5 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 5 22 5 22 22 14 17 44 44 49 50 50 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 16 35 36 35 36 36 15 19 19 17 18 18 37 38 39 38 39 39 15 40 41 40 41 41 20 42 42 21 43 43 18 21 21 20 45 45 46 47 48 47 48 48 121.9499 107.6145 107.7573 110.1889 107.5056 99.4824 118.3963 113.0921 103.8889 112.5827 120.3692 120.7305 118.2297 112.6596 109.0229 109.8782 108.8612 109.9181 106.2897 113.4217 109.6061 108.4347 109.5388 109.6438 105.9178 113.3445 108.8118 109.3581 109.3225 109.2684 106.5072 114.0479 109.8594 109.8142 108.2191 108.0357 106.5775 113.0189 109.2179 109.7586 109.0422 109.2958 106.2817 110.504 105.3001 110.1456 110.9637 110.8089 108.972 113.1249 108.8551 109.1083 109.7794 109.5411 106.1934 116.6332 123.2184 120.0662 118.0303 119.1631 122.8014 111.0385 111.5802 110.939 107.7764 107.5459 107.7858 117.5173 107.2931 105.7905 109.8963 110.0732 105.5549 121.3205 120.551 118.0623 120.5004 119.9815 119.5141 120.1067 121.2565 118.636 120.27 119.8017 119.9282 106.6457 105.6305 106.0328 112.515 112.4689 112.8742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 22 22 3 3 3 4 4 4 5 5 5 14 14 14 12 12 1 1 1 44 44 44 49 49 50 50 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 11 35 35 35 36 36 36 2 2 19 19 2 2 15 15 14 14 14 18 18 18 14 14 17 17 15 15 42 42 14 14 43 43 6 6 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 22 22 22 22 22 22 22 22 22 12 12 12 14 14 17 17 17 17 17 17 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 15 15 15 15 19 19 19 19 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 17 44 17 44 17 44 46 47 48 46 47 48 46 47 48 10 33 34 15 19 15 40 41 15 40 41 18 21 18 21 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 2 33 34 2 33 34 2 33 34 16 35 36 16 35 36 16 35 36 37 38 39 37 38 39 37 38 39 17 18 17 18 21 43 21 43 5 40 41 5 40 41 20 42 20 42 6 21 6 21 20 45 20 45 19 45 19 22.5934 144.969 -112.5034 9.8723 134.7693 -102.8551 173.6954 -66.3925 53.632 -53.1759 66.7362 -173.2393 61.6315 -178.4564 -58.4319 -101.8114 138.2999 20.953 134.5237 -48.778 79.5588 -44.78 -157.1085 -37.825 -162.1638 85.5077 -6.3933 173.9445 -176.8429 3.4949 172.1303 -65.1035 50.0863 51.1668 173.933 -70.8771 -64.9469 57.8193 173.0092 -179.7518 -57.8983 58.0679 -58.696 63.1574 179.1237 57.3477 179.2011 -64.8326 -172.3667 65.9522 -50.9573 64.8299 -56.8512 -173.7606 -50.9983 -172.6794 70.4112 178.3904 56.8222 -59.3261 56.8227 -64.7456 179.1062 -59.3793 179.0524 62.9042 70.0883 -173.4901 -52.2884 -167.3293 -50.9076 70.2941 -52.3009 64.1207 -174.6775 -179.2751 -56.9537 58.5258 -57.6078 64.7136 -179.8069 58.1829 -179.4957 -64.0161 -59.9255 179.8162 59.6136 178.2703 58.012 -62.1905 62.0314 -58.2269 -178.4294 -2.1752 178.6275 -178.9837 1.819 -178.5832 0.6906 -1.9936 177.2802 170.2972 -66.6783 49.1631 -10.5367 112.4879 -131.6707 -0.0478 176.9348 -179.2049 -2.2223 178.7929 -1.5361 1.7375 -178.5915 0.3742 -179.5326 -178.903 1.1903 -178.9635 0.9432 1.3694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 300.2477999999998 AuxInfo=1/0/N:16,22,13,11,9,7,8,10,21,19,12,18,17,15,20,14,6,5,3,4,2,1/E:(19,20)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:50SOO1O1NNCCCCCCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s7;s8;s9;s2s10;s11;s2;s14;s13;s5s15;s15;s14;s6s18;s19s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s18;s19;s5;s21;s22;s22;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.311353 0.000000 1.448881 5.003066 0.000000 1.451183 5.987595 2.510003 0.000000 1.725769 4.205814 2.578314 2.549010 0.000000 5.455183 5.579831 5.850088 4.628797 5.228564 0.000000 5.156477 4.511300 3.925181 6.337514 5.231903 8.195798 0.000000 4.828986 3.161647 3.734442 5.829926 4.649477 6.922994 1.534025 0.000000 4.693489 5.512135 3.303839 5.789873 5.273957 8.176194 1.534507 2.526699 0.000000 5.744756 2.416383 4.898149 6.753887 5.115008 7.320182 2.538893 1.531905 3.892870 0.000000 5.589883 6.860547 4.296856 6.751657 6.286573 9.599893 2.537063 3.894628 1.533458 5.071772 0.000000 6.077449 1.460244 5.435149 6.837846 5.252372 6.439351 3.909085 2.549405 5.075349 1.527881 6.404138 0.000000 5.747524 7.966371 4.509911 6.728214 6.804813 9.905632 3.900796 5.059913 2.533546 6.390305 1.535421 7.607599 0.000000 4.783781 1.391630 4.619905 5.154119 3.820192 4.193273 5.066719 3.629522 5.746533 3.404753 7.196629 2.418811 8.092448 0.000000 3.489128 2.387654 3.596185 3.793943 2.543113 3.720374 5.089726 3.860299 5.476184 4.036409 6.865597 3.496292 7.586661 1.413930 0.000000 6.958031 9.300694 5.841468 7.964882 8.011429 11.382854 5.073845 6.388279 3.896245 7.606286 2.536904 8.919770 1.527347 9.516450 8.997164 0.000000 2.729181 2.736619 2.893735 3.545513 1.480024 5.009541 4.437986 3.557588 4.825275 3.794498 6.034362 3.787036 6.808321 2.497945 1.509146 8.107037 0.000000 3.533403 3.656574 3.893123 3.273910 2.964430 2.444806 6.125217 4.928438 6.247183 5.302796 7.637723 4.684455 8.133981 2.409517 1.391959 9.573862 2.565203 0.000000 5.820365 2.430825 5.653575 5.926113 4.998769 3.719711 6.080090 4.565345 6.710336 4.325224 8.214827 3.046338 9.048630 1.398121 2.458731 10.518902 3.806890 2.814714 0.000000 4.838990 4.164870 5.071026 4.376576 4.377527 1.418816 6.988905 5.652962 7.143127 5.939135 8.605283 5.037795 9.084930 2.776151 2.433387 10.571682 3.849864 1.414085 2.422805 0.000000 5.844164 3.692638 5.843970 5.604325 5.225194 2.450769 6.969321 5.499232 7.350694 5.529146 8.867141 4.365568 9.507934 2.410856 2.830688 11.011582 4.337044 2.451387 1.394021 1.409801 0.000000 1.744199 6.626037 2.610804 2.605105 2.708826 7.035784 5.896261 5.948356 5.323836 6.827797 5.792658 7.388024 5.786766 6.304654 5.029322 6.694872 3.963828 5.159384 7.441397 6.498023 7.526227 0.000000 5.103664 4.584218 4.056493 6.420338 4.997610 8.594330 1.106852 2.176749 2.173793 2.730344 2.753689 4.185503 4.184479 5.293325 5.223374 5.176448 4.299752 6.355932 6.457859 7.359019 7.403292 5.598315 0.000000 6.254637 5.098469 4.992781 7.410273 6.311463 9.027648 1.106140 2.178160 2.178492 2.824159 2.787300 4.221440 4.210986 5.772285 5.988273 5.221348 5.437392 7.045666 6.668948 7.800097 7.632298 6.971752 1.766758 0.000000 5.308921 3.590706 4.133776 6.117164 5.308061 6.746195 2.176388 1.105887 2.796990 2.181557 4.223582 2.769984 5.227576 3.815821 4.178792 6.617228 4.220530 5.052393 4.451285 5.544149 5.281221 6.576130 3.092479 2.512152 0.000000 3.766236 2.894042 2.782503 4.740556 3.588514 6.073302 2.176697 1.118390 2.706793 2.177946 4.139623 2.814413 5.110028 3.057835 2.943913 6.502597 2.568534 3.962542 4.133558 4.839174 4.911991 4.998434 2.572568 3.097277 1.769852 0.000000 3.606928 5.300615 2.218953 4.711359 4.340880 7.455313 2.179495 2.737362 1.114758 4.136622 2.184641 5.156293 2.769558 5.353071 4.833025 4.189198 4.106355 5.491239 6.378672 6.493191 6.888011 4.259326 2.551629 3.099319 3.112336 2.439733 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6.840985 8.421949 8.190023 6.483348 5.972400 7.722325 9.027295 7.513281 6.905685 8.461473 9.013606 8.871359 6.491542 8.128548 9.213259 8.496349 7.797509 4.584684 4.898783 4.679052 8.926867 3.208346 8.933979 0.000000 2.436786 7.569932 3.076893 3.077364 3.859007 7.560637 6.668765 7.018918 5.995656 7.883959 6.134015 8.450638 5.940714 7.210366 5.945255 6.587951 4.970808 5.941496 8.271920 7.191301 8.267593 1.098898 6.228909 7.678181 7.733808 6.192467 5.005386 6.709721 8.818569 7.477330 5.684390 7.222619 9.279269 8.948373 4.936262 6.649164 7.623730 6.764909 6.176568 4.766138 5.664722 5.167068 9.258843 4.309949 9.246782 1.826792 0.000000 2.441426 6.478187 2.978366 3.751182 2.980346 7.709101 5.966817 6.256356 5.713863 6.818862 5.970285 7.382375 6.235136 6.405933 5.260939 6.950453 3.961149 5.656462 7.650162 7.041503 7.926465 1.097185 5.306041 6.964645 7.148881 5.496629 4.821844 6.598062 7.755928 6.223610 5.335214 6.982016 8.074160 8.055894 5.418638 7.047174 7.858362 7.393917 6.427994 3.710787 4.388199 5.106245 8.556543 3.689037 8.987109 1.824877 1.829951 0.000000 4.931572 6.216150 5.482983 3.935686 5.060277 1.015985 7.926037 6.976666 7.538098 7.737078 8.797984 7.175281 8.815668 4.827928 4.055794 10.237868 5.123484 2.653886 4.554644 2.103728 3.374924 6.628109 8.283062 8.874370 6.905827 5.989704 6.680928 7.373331 8.689260 8.120082 9.143882 9.656596 8.052290 6.889994 8.083464 8.669694 11.004734 10.426440 10.547963 5.724053 5.931798 2.424233 5.509962 4.518597 3.715593 6.657881 6.980618 7.316585 0.000000 6.324743 6.256999 6.604987 5.548767 6.241248 1.015257 8.285264 7.137529 8.043722 7.781130 9.426490 7.010325 9.555643 4.845905 4.570338 11.046696 5.935608 3.370477 4.077780 2.106796 2.678271 8.124677 8.793501 9.105708 6.846341 6.304037 7.362070 7.705177 8.612661 8.349095 9.894848 10.150090 7.818782 6.493501 8.976478 9.269425 11.693119 11.287458 11.462788 6.498357 6.631408 3.666111 4.791472 5.771650 2.496624 8.225877 8.515324 8.702272 1.743208 0.000000 0.2460192 0.1638550 0.1231027 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= 278 278 278 278 278 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 18528 NPrTT= 91496 LenC2= 15901 LenP2D= 47645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.03D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 274 274 274 274 274 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1357.38057722573 -1357.47596108007 -0.095383854340 -1357.94393136462 -0.467970284546 -1356.69266344256 1.251267922058 -1358.02193331824 -1.329269875679 -1358.14119689722 -0.119263578977 -1358.14294845376 -0.001751556541 -1358.14345980533 -0.000511351574 -1358.14363182878 -0.000172023445 -1358.14363795342 -0.000006124640 -1358.14374515204 -0.000107198621 -1358.14374494943 0.000000202605 -1358.14374578207 -0.000000832635 -1358.14374604570 -0.000000263634 -1358.14374605791 -0.000000012213 -1358.14374605895 -0.000000001034 -1358.14374605903 -0.000000000085 -1358.14374605906 -0.000000000030 -1358.14374606 18 1.354218348990e+03 -7.382977342670e+03 2.571242439973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86980387e-01 -5.12023144e-01 2.91992279e-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 48 49 50 16 8 8 8 7 7 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 1 1 1 -0.018078005 -0.039066459 0.114222698 -0.000210207 -0.004977756 0.006298355 0.119812222 0.128106992 -0.049748859 -0.117771538 -0.074324251 -0.124127118 -0.020232331 0.030684556 0.036828576 0.009710550 0.003263180 0.001187505 -0.003786063 -0.002475088 -0.005485570 -0.001919060 -0.003323712 0.002443648 -0.000984202 -0.004914486 0.004188771 0.001539332 0.006230697 -0.000485452 -0.002569867 -0.001572468 -0.005843737 0.001541646 0.010414725 0.020257412 0.000750929 -0.000533950 0.000047257 -0.004243374 -0.006339977 0.002185533 0.000089232 0.004801810 0.001323589 0.002841150 -0.003298265 -0.003848944 0.014070371 0.005984155 0.014878565 -0.004583064 -0.005516951 -0.004725053 0.001121457 0.002907954 -0.000258962 -0.012130122 -0.008801948 -0.007220305 -0.002232994 -0.000912473 -0.004225156 0.042285515 -0.061714222 0.037464091 -0.000774904 -0.001721483 0.001798780 0.001021142 0.002563651 -0.000357034 0.000754549 0.002036166 -0.001352408 0.008048141 0.009835515 -0.002721728 0.003396342 0.004114406 0.001377942 0.001312671 0.002683968 -0.001712810 0.001700435 0.001632815 -0.001649510 -0.002024774 0.001713462 -0.000873537 -0.000517231 -0.001939574 0.001880866 0.001701524 0.001993384 -0.000860949 0.005376987 0.006360777 -0.002919556 0.000499618 0.000809566 -0.003744355 -0.001017523 -0.000276027 0.000973318 -0.000120417 0.001388984 -0.000293974 0.003692687 0.005877665 0.000094305 0.003363731 -0.004828575 -0.004695715 -0.000174044 -0.003147506 0.006600579 -0.015101589 -0.013819430 0.007161113 0.003149014 -0.003364175 -0.007981897 0.001250215 -0.002160403 -0.000774393 -0.000743242 0.004713910 0.001624880 0.005481918 -0.007765473 -0.005312552 -0.004887605 0.002283972 -0.004080445 -0.006934539 0.004243058 -0.005073226 -0.001672950 0.007264646 -0.006099030 -0.004799390 0.007897417 -0.001583712 0.001288130 -0.010310576 0.000952777 -0.008290473 0.007297797 -0.005734574 0.128106992 0.025338961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1358.23480720448 -1358.23481623985 -0.000009035369 -1358.23481383340 0.000002406452 -1358.23481637453 -0.000002541124 -1358.23481645213 -0.000000077601 -1358.23481645904 -0.000000006908 -1358.23481646247 -0.000000003437 -1358.23481646259 -0.000000000113 -1358.23481646258 0.000000000005 -1358.23481646 9 1.352294918648e+03 -7.286690121798e+03 2.524759730775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.61944 0.86825 0.89512 0.88617 0.09564 0.15664 0.14732 1.17428 0.81420 0.72213 0.63300 0.87802 0.90982 0.87173 0.09079 0.15672 0.11597 1.17428 0.81416 0.72082 0.64359 0.87724 0.90562 0.87649 0.09418 0.14970 0.13004 1.17431 0.81419 0.72634 0.61329 0.85540 0.90835 0.89452 0.05023 0.18387 0.15599 1.17432 0.81423 0.72520 0.60916 0.87437 0.89198 0.88141 0.10349 0.14252 0.13940 1.17446 0.81407 0.74473 0.64473 0.84662 0.75188 0.96915 0.08622 0.10145 0.18958 1.17431 0.81428 0.72448 0.60750 0.86797 0.89624 0.88518 0.07694 0.15758 0.15302 1.17438 0.81394 0.76275 0.34255 0.85582 0.90930 0.78446 0.16489 -0.06074 0.05846 1.17436 0.81391 0.75248 0.40827 0.81503 0.90324 0.87856 0.12086 -0.13568 -0.09072 1.17427 0.81436 0.72509 0.68302 0.87511 0.90901 0.91277 0.15391 0.22377 0.22890 1.17428 0.81413 0.72930 0.69149 0.96473 0.74878 0.93737 0.21148 0.05855 0.18926 1.17427 0.81402 0.73792 0.57707 0.84034 0.92743 0.87905 0.24059 0.21267 0.18393 1.17434 0.81410 0.74811 0.52653 0.81244 0.93122 0.88472 0.20216 0.17165 0.07844 1.17441 0.81406 0.76648 0.31869 0.81174 0.92028 0.82974 0.09899 -0.21348 -0.00689 1.17431 0.81415 0.74209 0.55143 0.84572 0.89400 0.89416 0.24444 0.08024 0.19592 1.17432 0.81423 0.73984 0.77831 0.93653 0.83965 0.90942 0.20089 0.14626 0.17329 0.51343 0.30353 0.51423 0.30158 0.51383 0.29098 0.51495 0.26413 0.51056 0.23517 0.51380 0.30574 0.51083 0.29850 0.51145 0.27876 0.51378 0.30281 0.51391 0.30609 0.51671 0.26791 0.51537 0.28801 0.51346 0.28050 0.51432 0.29319 0.51120 0.28106 0.51159 0.27558 0.51122 0.28188 0.50319 0.22126 0.50331 0.21460 0.51126 0.25093 0.51468 0.25555 0.49158 0.19709 0.51522 0.26796 0.50148 0.22681 0.50123 0.21634 0.50063 0.21757 0.49418 0.19102 0.49664 0.20243 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 48 49 50 S O O O N N 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 H H H 1.002050 -0.305033 -0.556467 -0.556559 -0.494199 -0.708387 -0.380716 -0.366661 -0.386126 -0.376481 -0.356088 -0.322891 -0.357494 0.194188 0.359697 -0.700220 -0.519357 -0.587295 -0.343725 0.485964 -0.436459 -0.712751 0.183039 0.184199 0.195191 0.220915 0.254268 0.180466 0.190669 0.209793 0.183416 0.180004 0.215378 0.196626 0.206034 0.192491 0.207743 0.212829 0.206906 0.275548 0.282089 0.237803 0.229775 0.311328 0.216822 0.271715 0.282427 0.281801 0.314806 0.300931 0.00000 -4.22487100e-01 -2.23674279e-01 3.48558695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0739 -0.5685 0.8859 1.5038 -144.2866 -122.0695 -137.0737 -1.9940 12.2071 -10.6802 -9.8100 12.4071 -2.5971 -1.9940 12.2071 -10.6802 -135.0769 16.4720 -103.0116 -23.1802 10.1893 -66.0623 -63.9470 13.2384 28.3907 6.9482 -7528.0522 -3710.8664 -1515.9539 308.8039 198.7566 99.7003 -356.0603 192.7441 -206.4909 -1822.8705 -1308.0425 -936.8761 -130.3658 23.5423 75.0757 0 -1358.2348165 8.094E-9 1.815E-5 -7.2934848,9.224376,-1.9308912,-1.4824606,9.0756719,-7.9404486 C01 [X(C16H28N2O3S1)] -0.4224871 -0.2236743 0.3485587 @ -0.000018807 -0.000054573 0.000014462 0.000000248 -0.000069496 -0.000021919 0.000050929 0.000037287 0.000008078 -0.000021910 -0.000008035 0.000020915 0.000015212 0.000041810 -0.000008930 -0.000025856 -0.000011711 0.000014493 -0.000009529 -0.000002714 0.000003877 -0.000000444 -0.000012049 -0.000001517 0.000003353 -0.000000928 0.000012753 -0.000027324 -0.000017248 0.000028021 -0.000000323 0.000005547 0.000003409 0.000027877 0.000073262 0.000006232 0.000003229 0.000005515 0.000001730 -0.000009905 0.000000922 0.000001570 0.000018783 0.000029757 0.000002751 -0.000000451 0.000001295 0.000003225 -0.000000131 -0.000115156 -0.000026027 -0.000011780 -0.000014026 -0.000000538 -0.000000444 0.000004543 -0.000005253 0.000004504 0.000001543 -0.000002068 0.000001264 0.000002774 -0.000006256 -0.000033779 0.000036753 -0.000043521 -0.000000028 0.000003026 0.000002209 0.000001641 -0.000000995 -0.000002769 -0.000001160 0.000011408 0.000002101 0.000002039 -0.000003157 -0.000004728 -0.000001939 0.000002702 -0.000006179 -0.000005226 0.000003237 -0.000002738 0.000002822 0.000003488 -0.000004705 -0.000004966 0.000009553 -0.000002096 0.000001233 0.000000007 0.000003127 -0.000000140 0.000000609 0.000003405 -0.000002494 0.000001221 0.000002530 0.000002547 -0.000018253 -0.000003815 -0.000000519 0.000003079 -0.000000024 0.000000730 0.000001386 0.000000660 -0.000000466 0.000004285 0.000002763 0.000002524 0.000004530 0.000001604 0.000001135 0.000001890 0.000001808 -0.000014731 0.000029015 0.000015094 -0.000003519 0.000011666 0.000012010 0.000004060 -0.000000405 -0.000009732 0.000004124 0.000000420 0.000007370 -0.000005352 -0.000000628 -0.000014739 -0.000000522 -0.000002339 0.000001028 0.000006503 -0.000004678 0.000003284 0.000010812 -0.000002264 0.000002510 0.000010911 -0.000002820 -0.000000625 0.000008980 0.000007246 -0.000008166 0.000016287 0.000001703 -0.000006675 300.2477999999998 AuxInfo=1/0/N:16,22,13,11,9,7,8,10,21,19,12,18,17,15,20,14,6,5,3,4,2,1/E:(19,20)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:50SOO1O1NNCCCCCCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s7;s8;s9;s2s10;s11;s2;s14;s13;s5s15;s15;s14;s6s18;s19s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s18;s19;s5;s21;s22;s22;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000201352 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H28N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2477999999998 0 1 AuxInfo=1/0/N:16,22,13,11,9,7,8,10,21,19,12,18,17,15,20,14,6,5,3,4,2,1/E:(19,20)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:50SOO1O1NNCCCCCCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s7;s8;s9;s2s10;s11;s2;s14;s13;s5s15;s15;s14;s6s18;s19s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s18;s19;s5;s21;s22;s22;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3004.inp" -scrdir="/scratch/" chk=000201352-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201352 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 32 16 16 16 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000138 0.000045 0.079652 0.024445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.725447e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2051.4006903397 284 652 284 89 89 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 50 50 50 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 0 0 0 300.2477999999998 AuxInfo=1/0/N:16,22,13,11,9,7,8,10,21,19,12,18,17,15,20,14,6,5,3,4,2,1/E:(19,20)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:50SOO1O1NNCCCCCCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s7;s8;s9;s2s10;s11;s2;s14;s13;s5s15;s15;s14;s6s18;s19s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s18;s19;s5;s21;s22;s22;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.424186 0.000000 1.631536 5.055167 0.000000 1.635916 6.351449 2.857086 0.000000 1.900737 4.246597 2.855097 2.904352 0.000000 5.347032 5.659436 5.721136 4.604206 5.245729 0.000000 5.457789 4.465658 3.985190 6.696076 5.655916 7.675620 0.000000 5.317388 3.133696 4.078455 6.412416 5.169703 6.580213 1.545590 0.000000 5.018612 5.430113 3.399595 6.077118 5.728721 7.435351 1.546055 2.572999 0.000000 6.137268 2.485550 5.132039 7.323965 5.525820 7.237231 2.583632 1.545206 3.955509 0.000000 5.762027 6.802790 4.164167 6.862475 6.680374 8.795686 2.582525 3.959077 1.544784 5.162076 0.000000 6.415524 1.486674 5.709401 7.406893 5.492728 6.541785 3.961949 2.586604 5.145398 1.538125 6.495371 0.000000 5.904011 7.891095 4.404482 6.738521 7.187930 8.949336 3.963040 5.150344 2.577601 6.497713 1.545950 7.715560 0.000000 4.866791 1.419456 4.658306 5.478811 3.854508 4.241818 4.870141 3.484298 5.477612 3.415230 6.942703 2.496439 7.804871 0.000000 3.555527 2.417946 3.652266 4.108550 2.573676 3.742164 5.012037 3.905314 5.324483 4.174244 6.692962 3.646426 7.374180 1.421965 0.000000 7.024653 9.254499 5.631179 7.875766 8.362910 10.426496 5.160806 6.498182 3.958994 7.737332 2.578616 9.048766 1.544111 9.256820 8.795489 0.000000 2.832746 2.777336 3.036421 3.886829 1.483278 5.025225 4.722830 3.971170 5.090636 4.156437 6.248077 4.013012 6.996403 2.528552 1.526788 8.281421 0.000000 3.523149 3.712500 3.891354 3.476319 2.987298 2.446956 5.907223 4.861283 5.904588 5.380363 7.256213 4.836587 7.677974 2.441664 1.409430 9.124974 2.578579 0.000000 5.865652 2.490520 5.649530 6.183413 5.022143 3.741150 5.694633 4.208744 6.207237 4.206293 7.736574 3.078651 8.510747 1.411562 2.454729 10.017982 3.834627 2.816253 0.000000 4.811252 4.261228 5.029754 4.502345 4.410155 1.398751 6.596511 5.400743 6.572329 5.920483 8.003532 5.174633 8.373678 2.843304 2.471036 9.875843 3.888286 1.425192 2.456028 0.000000 5.846562 3.769391 5.807466 5.783192 5.248450 2.458330 6.498480 5.112620 6.712438 5.410585 8.228379 4.432689 8.774199 2.449645 2.839944 10.306655 4.365886 2.448763 1.409958 1.422165 0.000000 1.898918 6.770793 2.856148 2.854988 2.899643 7.134080 6.414473 6.597791 5.975279 7.299051 6.309827 7.752108 6.367117 6.465555 5.190316 7.146808 4.096714 5.307125 7.595600 6.641779 7.674909 0.000000 5.218603 4.489994 3.858175 6.632066 5.293289 8.094017 1.110837 2.177623 2.175924 2.757849 2.811427 4.171234 4.241211 5.064690 5.074527 5.270408 4.459341 6.090808 6.095631 6.969734 6.965934 5.908080 0.000000 6.562480 5.127210 5.068783 7.790251 6.735349 8.565577 1.110818 2.188678 2.189599 2.878571 2.817516 4.335339 4.268985 5.657800 5.975970 5.296452 5.745845 6.893956 6.367952 7.479807 7.238401 7.460866 1.777667 0.000000 5.952900 3.624198 4.694575 6.846785 5.919640 6.427074 2.184542 1.109977 2.862052 2.183335 4.288513 2.878428 5.338337 3.741967 4.323432 6.736144 4.717336 5.076191 4.095808 5.333087 4.889081 7.381984 3.094996 2.508296 0.000000 4.313651 2.766903 3.205911 5.351922 4.169821 5.661152 2.166682 1.106409 2.724159 2.182032 4.185823 2.772745 5.176300 2.789053 2.920027 6.596030 3.020141 3.824467 3.654248 4.492276 4.415340 5.727424 2.564926 3.088192 1.769130 0.000000 3.937656 5.160935 2.315061 4.973928 4.792395 6.675514 2.174012 2.791191 1.109123 4.187941 2.179531 5.184422 2.796754 5.026696 4.618091 4.236734 4.326968 5.085243 5.831678 5.868181 6.209012 4.973442 2.516127 3.097382 3.207510 2.482243 0.000000 5.581234 5.726725 4.002083 6.414161 6.340870 7.213893 2.182134 2.801669 1.110501 4.280216 2.179854 5.324520 2.816564 5.617489 5.582868 4.257179 5.638539 6.005552 6.105587 6.444306 6.495816 6.734030 3.094008 2.552197 2.640340 3.012985 1.778565 0.000000 7.172326 3.422110 6.065759 8.367007 6.623270 8.143678 2.886549 2.188335 4.341272 1.111134 5.397998 2.160816 6.806807 4.383033 5.248030 7.956412 5.264699 6.416979 4.986700 6.847653 6.210076 8.282397 3.157646 2.738402 2.500561 3.098931 4.814157 4.566490 0.000000 5.909960 2.650412 5.002129 7.251951 5.172711 7.706718 2.768274 2.185709 4.182128 1.108399 5.205549 2.156399 6.592913 3.765098 4.298601 7.725952 3.894913 5.614628 4.807242 6.371101 6.017120 6.832827 2.478425 3.150994 3.099074 2.588787 4.322456 4.755526 1.779307 0.000000 5.563798 6.820754 4.069821 6.829964 6.397047 9.182953 2.802003 4.242229 2.179365 5.242602 1.110723 6.620273 2.178105 7.088241 6.753893 2.800984 6.066113 7.424874 8.043525 8.330673 8.613980 5.823137 2.572833 3.120927 4.812306 4.410133 2.538759 3.095425 5.532618 5.048436 0.000000 6.823463 7.274848 5.214752 7.933167 7.630453 9.579148 2.830202 4.266924 2.186580 5.339599 1.111021 6.750729 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5.511577 5.031631 2.550730 3.128661 7.095499 6.659425 2.529795 3.091936 8.686654 7.889718 0.000000 6.381385 8.102965 4.877342 7.034233 7.681069 8.762645 4.257415 5.274238 2.807130 6.708127 2.177945 7.843490 1.109350 7.906527 7.562814 2.181936 7.403968 7.753565 8.440160 8.271965 8.610746 7.075004 4.782389 4.474327 5.229484 5.337049 3.119393 2.589480 6.962336 6.977856 3.092244 2.533073 8.808208 7.829124 1.773682 0.000000 7.940599 9.648752 6.472271 8.840570 9.168907 11.118868 5.333940 6.733197 4.289367 7.902790 2.848113 9.278257 2.199144 9.743037 9.421818 1.106766 8.952620 9.826309 10.459429 10.516223 10.823580 8.125138 5.511537 5.236246 6.893927 7.001444 4.808902 4.483871 7.967865 7.937723 3.165653 2.626712 10.092805 9.452389 3.110754 2.548471 0.000000 7.380325 10.048357 6.097538 8.042842 8.881035 10.692412 6.099129 7.348797 4.777280 8.661286 3.542204 9.910079 2.205404 9.930396 9.383500 1.106010 8.920386 9.568195 10.636001 10.275549 10.797123 7.456627 6.254466 6.288930 7.523066 7.356456 4.920540 4.947243 8.924602 8.685699 3.817390 3.826557 10.820324 10.061814 2.533801 2.531783 1.787631 0.000000 6.877018 9.298758 5.580253 7.855555 8.158245 10.769427 5.310280 6.707762 4.278629 7.826891 2.844190 9.172414 2.197945 9.393693 8.865847 1.106847 8.169858 9.278885 10.282750 10.161234 10.638872 6.731363 5.185001 5.501717 7.112458 6.770750 4.459209 4.818119 8.085386 7.657479 2.613099 3.170956 9.986735 9.503870 2.551349 3.108335 1.785679 1.787805 0.000000 2.844942 2.842378 2.475921 4.166266 2.098352 5.622651 3.691016 3.148513 4.093263 3.488402 5.202985 3.742939 6.047090 2.870469 2.169863 7.308611 1.107427 3.247388 4.196853 4.475181 4.845887 4.011961 3.372020 4.729577 4.018663 2.266813 3.395732 4.743370 4.568040 3.172797 4.994838 6.002886 4.533046 4.369676 5.577267 6.504641 7.934211 8.010579 7.189056 0.000000 3.744607 2.574331 4.004955 4.827625 2.078025 5.757997 5.181879 4.392923 5.800158 4.183072 6.914871 3.895714 7.802241 2.753086 2.171549 9.030315 1.106664 3.354259 4.106020 4.558333 4.841472 4.693968 4.784526 6.116040 5.211303 3.617594 5.152797 6.408764 5.248583 3.744854 6.633282 7.661851 4.372247 4.637135 7.311865 8.265573 9.651375 9.736057 8.843454 1.763063 0.000000 2.854159 4.598426 3.581896 2.479556 2.647102 2.654435 6.326645 5.490261 6.124898 6.135251 7.340959 5.759090 7.592918 3.443442 2.182758 8.973522 2.815215 1.097744 3.913405 2.169836 3.434373 4.586215 6.428186 7.374554 5.779496 4.398560 5.176474 6.292601 7.198385 6.259451 7.451165 8.264835 6.624737 5.826696 6.835664 7.724182 9.769071 9.327400 9.079690 3.487401 3.683250 0.000000 6.879540 2.747105 6.548961 7.263319 5.986518 4.625031 6.001290 4.459812 6.674493 4.211688 8.204672 2.900940 9.076499 2.176851 3.447491 10.572710 4.704223 3.911612 1.095654 3.445332 2.170374 8.575787 6.457477 6.513442 4.216989 4.159439 6.459803 6.509124 4.793815 4.923289 8.547242 8.596884 3.377749 2.237420 8.898257 8.960652 10.918489 11.239234 10.868363 4.971324 4.825838 5.008894 0.000000 2.375747 4.665195 3.605724 2.773711 1.040256 4.771069 6.549805 5.929983 6.578071 6.261526 7.584632 6.019090 8.003510 4.059014 2.720289 9.206232 2.113602 2.750974 5.048992 4.095006 5.068454 3.381887 6.264195 7.630340 6.579926 4.887090 5.611203 7.093231 7.371448 5.987386 7.361289 8.547694 6.690608 6.474822 7.213136 8.427864 10.041998 9.657476 9.040802 2.977727 2.581814 2.243945 6.057797 0.000000 6.846460 4.660223 6.781011 6.650741 6.321037 2.706268 7.293408 5.888931 7.476557 6.176722 8.998020 5.136385 9.495358 3.440349 3.936547 11.038095 5.462307 3.446706 2.174295 2.186645 1.096647 8.696361 7.852719 7.949316 5.500881 5.298227 7.042366 7.131219 6.864309 6.880801 9.467856 9.538611 5.798810 4.453883 9.139774 9.227399 11.514115 11.492760 11.445349 5.921043 5.912825 4.342757 2.494830 6.089192 0.000000 2.450699 7.179666 3.757651 2.982140 3.021723 7.223958 7.359654 7.407863 6.992812 8.003281 7.393524 8.298426 7.448614 6.817782 5.481710 8.224213 4.420445 5.490785 7.919194 6.818915 7.924581 1.097974 6.840985 8.421950 8.190024 6.483349 5.972400 7.722326 9.027295 7.513282 6.905686 8.461474 9.013606 8.871359 6.491542 8.128548 9.213260 8.496350 7.797509 4.584684 4.898783 4.679053 8.926868 3.208346 8.933979 0.000000 2.436787 7.569931 3.076893 3.077364 3.859007 7.560637 6.668765 7.018918 5.995656 7.883959 6.134014 8.450638 5.940714 7.210365 5.945255 6.587950 4.970808 5.941496 8.271920 7.191301 8.267593 1.098898 6.228909 7.678180 7.733808 6.192466 5.005386 6.709720 8.818569 7.477329 5.684390 7.222618 9.279268 8.948373 4.936261 6.649164 7.623730 6.764909 6.176568 4.766138 5.664722 5.167068 9.258843 4.309949 9.246782 1.826793 0.000000 2.441427 6.478186 2.978366 3.751182 2.980346 7.709101 5.966816 6.256355 5.713864 6.818862 5.970285 7.382375 6.235136 6.405932 5.260939 6.950453 3.961149 5.656462 7.650162 7.041503 7.926465 1.097186 5.306040 6.964645 7.148881 5.496629 4.821844 6.598062 7.755927 6.223610 5.335214 6.982015 8.074159 8.055894 5.418638 7.047174 7.858362 7.393917 6.427994 3.710787 4.388199 5.106245 8.556543 3.689038 8.987110 1.824878 1.829952 0.000000 4.931572 6.216150 5.482983 3.935687 5.060278 1.015984 7.926037 6.976665 7.538098 7.737077 8.797984 7.175282 8.815668 4.827928 4.055793 10.237868 5.123484 2.653886 4.554644 2.103728 3.374923 6.628109 8.283062 8.874369 6.905827 5.989704 6.680928 7.373331 8.689260 8.120082 9.143882 9.656595 8.052290 6.889994 8.083464 8.669694 11.004734 10.426441 10.547962 5.724054 5.931798 2.424233 5.509962 4.518597 3.715593 6.657882 6.980618 7.316585 0.000000 6.324742 6.256999 6.604987 5.548767 6.241247 1.015257 8.285263 7.137529 8.043722 7.781129 9.426490 7.010326 9.555643 4.845905 4.570337 11.046696 5.935608 3.370477 4.077780 2.106796 2.678270 8.124676 8.793500 9.105707 6.846341 6.304037 7.362069 7.705176 8.612661 8.349095 9.894848 10.150089 7.818781 6.493501 8.976477 9.269425 11.693119 11.287458 11.462788 6.498357 6.631408 3.666111 4.791473 5.771650 2.496625 8.225877 8.515324 8.702272 1.743207 0.000000 C16H28N2O3S 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 0 0 0 300.2477999999998 AuxInfo=1/0/N:16,22,13,11,9,7,8,10,21,19,12,18,17,15,20,14,6,5,3,4,2,1/E:(19,20)/CRV:9.3,10.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:50SOO1O1NNCCCCCCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s7;s8;s9;s2s10;s11;s2;s14;s13;s5s15;s15;s14;s6s18;s19s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s18;s19;s5;s21;s22;s22;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2460192 0.1638550 0.1231027 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= 18528 NPrTT= 91496 LenC2= 15901 LenP2D= 47645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.03D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 274 274 274 274 274 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1357.43626536341 -1357.07518684969 0.361078513727 -1357.71131355997 -0.636126710284 -1356.07898033875 1.632333221227 -1357.07758621007 -0.998605871328 -1358.15212756495 -1.074541354874 -1358.21331144963 -0.061183884685 -1358.22814230771 -0.014830858076 -1358.23415598974 -0.006013682027 -1358.23475840700 -0.000602417263 -1358.23489417006 -0.000135763065 -1358.23491601344 -0.000021843378 -1358.23492181371 -0.000005800269 -1358.23482833239 0.000093481319 -1358.23482827177 0.000000060626 -1358.23482852904 -0.000000257271 -1358.23482866691 -0.000000137874 -1358.23482874230 -0.000000075392 -1358.23482874599 -0.000000003684 -1358.23482874641 -0.000000000419 -1358.23482874645 -0.000000000045 -1358.23482874645 0.000000000004 -1358.23482875 22 1.352294884757e+03 -7.286690062654e+03 2.524759658811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 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= 40470 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519707. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.52D+02 8.41D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.76D+02 2.83D+00. 150 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 6.45D-01 1.02D-01. 150 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.54D-04 1.11D-03. 74 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.41D-08 1.96D-05. 6 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 6.37D-13 7.74D-08. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 4.13D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 683 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.379 10.291 252.056 -28.259 16.540 204.339 360.851 -13.298 475.822 -56.289 60.141 426.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6103.500S Sat Nov 4 02:07:48 2017 -88.30209 -18.77222 -18.76959 -18.76780 -14.04077 -13.99823 -9.95570 -9.94258 -9.94257 -9.94229 -9.93881 -9.90955 -9.89877 -9.89538 -9.89336 -9.88808 -9.87625 -9.87388 -9.87297 -9.87014 -9.86864 -9.86416 -7.89327 -5.91316 -5.91159 -5.91030 -0.97667 -0.93993 -0.88374 -0.83922 -0.83081 -0.75685 -0.72242 -0.71731 -0.69821 -0.68436 -0.66803 -0.64842 -0.62492 -0.61309 -0.58638 -0.57238 -0.54381 -0.53375 -0.51618 -0.50139 -0.49403 -0.47926 -0.47385 -0.46997 -0.45212 -0.43901 -0.43429 -0.41901 -0.41356 -0.40669 -0.40435 -0.39874 -0.39101 -0.38498 -0.38349 -0.37277 -0.36717 -0.36233 -0.36017 -0.35153 -0.34079 -0.33614 -0.33044 -0.31626 -0.31137 -0.31035 -0.30148 -0.28914 -0.28135 -0.27561 -0.27268 -0.26432 -0.26298 -0.25710 -0.25618 -0.24949 -0.24896 -0.24696 -0.24275 -0.22904 -0.21670 -0.21281 -0.15375 -0.09683 -0.04284 -0.02956 -0.02231 -0.00589 0.00770 0.05470 0.05917 0.07111 0.08416 0.09597 0.09643 0.10226 0.10529 0.11277 0.11331 0.11522 0.12532 0.12955 0.13170 0.13616 0.14580 0.14635 0.15167 0.15474 0.16114 0.16236 0.16716 0.17510 0.17939 0.18116 0.18823 0.18892 0.19046 0.19341 0.19702 0.20209 0.20546 0.21034 0.21681 0.22566 0.22646 0.22997 0.23338 0.23554 0.23789 0.24065 0.25091 0.25781 0.26111 0.26728 0.27146 0.27456 0.27787 0.28989 0.29165 0.30101 0.30706 0.31121 0.31523 0.32062 0.32452 0.33090 0.33668 0.35433 0.35805 0.36365 0.37373 0.37855 0.38002 0.38213 0.38627 0.39501 0.39794 0.40136 0.41085 0.42078 0.42309 0.42414 0.43544 0.44565 0.45015 0.45472 0.46978 0.47464 0.47965 0.48493 0.49477 0.50473 0.50785 0.51224 0.51657 0.52569 0.53165 0.54272 0.56166 0.56689 0.57250 0.58580 0.60193 0.62367 0.63272 0.63649 0.65814 0.66263 0.67758 0.69251 0.71434 0.73151 0.74750 0.76482 0.77598 0.78913 0.79970 0.81027 0.82099 0.82306 0.83294 0.84576 0.87115 0.88592 0.89259 0.90792 0.92517 0.92981 0.94977 0.96166 0.96378 0.97394 0.98825 0.99520 1.00971 1.01434 1.02479 1.02842 1.03656 1.04610 1.06630 1.06860 1.07736 1.08429 1.09387 1.09728 1.10744 1.11263 1.13103 1.15373 1.17100 1.17203 1.18127 1.19199 1.20141 1.21058 1.22378 1.23176 1.27465 1.29484 1.30121 1.30796 1.32692 1.38860 1.39499 1.41504 1.43929 1.46643 1.48112 1.54844 1.57879 1.78502 5.05241 5.07156 5.14754 7.26363 22.30047 22.49968 22.50266 22.54973 22.55829 22.59128 22.60223 22.62822 22.64310 22.66211 22.68210 22.69868 22.70132 22.71541 22.72039 22.80497 31.43983 31.50488 41.40870 41.42764 41.58057 191.48782 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 48 49 50 S O O O N N 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 H H H 1.001752 -0.305052 -0.556379 -0.556459 -0.494013 -0.708384 -0.380699 -0.366604 -0.386150 -0.376552 -0.356045 -0.322827 -0.357511 0.194186 0.359813 -0.700214 -0.519495 -0.587268 -0.343738 0.485910 -0.436502 -0.712826 0.183029 0.184195 0.195174 0.220894 0.254271 0.180470 0.190676 0.209798 0.183412 0.179998 0.215376 0.196630 0.206036 0.192497 0.207739 0.212828 0.206904 0.275565 0.282079 0.237808 0.229758 0.311310 0.216863 0.271736 0.282455 0.281831 0.314806 0.300921 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 S O O O N N C C C C C C C C C C C C C C C C 1.001752 -0.305052 -0.556379 -0.556459 -0.182703 -0.092657 -0.013475 0.049464 0.048591 0.023922 0.007365 0.089178 0.041022 0.194186 0.359813 -0.072744 0.038149 -0.349461 -0.113980 0.485910 -0.219638 0.123197 0.00000 -3.87436981e-01 2.24242029e-01 -3.86792570e-01 2.31379147e+02 1.02912690e+01 2.52055564e+02 -2.82589900e+01 1.65399815e+01 2.04339330e+02 -2.4485 -0.0009 0.0016 0.0020 3.2907 7.0497 15.9122 20.1213 29.5821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7078 20.0703 29.5376 40.0328 49.7011 56.8239 59.2937 70.5019 88.8154 97.4385 122.7377 135.7764 148.0031 154.9405 165.6582 169.3132 180.4173 181.2176 209.8399 226.4854 233.4641 239.2791 246.9304 270.7572 297.6798 311.8356 327.9347 332.7485 338.5174 350.4869 378.6766 393.3809 401.3594 432.0549 435.5580 457.4912 463.3782 502.5311 545.5866 569.3352 574.2887 605.2169 695.5853 710.9399 725.0092 729.6823 736.0385 760.1321 793.6822 802.0544 810.5032 820.8990 864.4911 867.2623 883.9253 890.4349 891.1363 916.3486 935.7827 940.4676 954.3007 983.8328 988.0912 1004.9371 1013.9263 1024.6115 1039.2064 1051.2032 1052.8121 1063.6467 1080.2636 1086.7862 1107.5540 1119.9366 1138.2486 1166.8352 1191.2726 1202.2097 1206.7475 1220.9654 1232.4523 1249.9489 1262.9614 1270.8960 1279.2709 1285.4098 1290.2622 1294.2826 1300.7360 1313.9004 1323.5643 1332.3519 1346.9741 1354.0256 1360.5673 1362.1036 1363.9339 1386.2686 1387.5953 1410.2756 1413.2181 1418.2515 1447.8412 1457.5677 1462.9545 1463.0926 1465.7530 1471.1011 1475.5033 1478.0080 1485.1812 1491.4937 1497.8408 1588.4970 1635.4272 1646.0275 2945.1378 2946.9844 2957.1770 2960.6790 2967.5272 2968.6865 2969.8077 2984.9886 2988.0530 2991.9928 2992.8027 3015.3693 3019.5752 3032.9357 3037.0396 3037.7306 3051.8579 3064.4955 3064.9790 3066.6404 3110.6043 3121.7704 3149.0852 3185.3340 3195.4411 3343.3050 3565.5641 3706.4042 4.9033 4.1674 4.9577 5.9192 3.4884 3.8714 4.7579 1.7627 3.3942 3.2500 1.8505 2.6423 4.3206 3.0174 2.3886 1.8413 2.0823 2.3916 2.9688 1.1269 2.8094 3.4322 3.5061 4.6298 3.2421 4.3733 4.7892 2.6805 1.3966 3.4342 1.2113 5.0055 3.6591 3.8298 3.0286 2.9106 4.4016 2.9575 4.6122 4.5419 2.7110 5.5280 3.3831 3.7094 1.1954 1.1425 2.6673 1.2412 5.0916 1.5976 1.8185 1.4879 1.6481 2.1753 1.8490 2.3012 2.2427 1.3701 1.7485 2.2223 2.1615 1.3675 2.3895 1.7036 2.2334 2.9434 2.2778 1.9180 1.8597 2.7238 2.1263 2.2384 2.5295 2.3109 1.9425 1.4276 1.6701 1.7530 1.1072 1.5074 1.3603 1.2752 1.3537 1.2409 1.2046 1.0873 1.3875 1.0795 1.1639 1.1441 1.3286 2.7170 1.5148 1.3018 1.5673 1.4627 1.4857 1.2229 3.2819 1.1230 1.0517 1.0522 1.0856 2.2185 1.2714 1.1096 1.0640 1.0712 1.0430 1.0845 1.0808 1.0983 2.9867 7.4582 2.1853 1.7240 1.0587 1.0587 1.0603 1.0610 1.0451 1.0531 1.0669 1.0941 1.0612 1.0613 1.0961 1.0990 1.0958 1.1037 1.0991 1.0250 1.1006 1.1059 1.1009 1.0992 1.0908 1.0876 1.0958 1.1074 1.1076 1.0739 1.0449 1.1040 0.0007 0.0010 0.0025 0.0056 0.0051 0.0074 0.0099 0.0052 0.0158 0.0182 0.0164 0.0287 0.0558 0.0427 0.0386 0.0311 0.0399 0.0463 0.0770 0.0341 0.0902 0.1158 0.1260 0.2000 0.1693 0.2506 0.3034 0.1749 0.0943 0.2486 0.1023 0.4564 0.3473 0.4212 0.3385 0.3589 0.5568 0.4400 0.8089 0.8674 0.5268 1.1930 0.9644 1.1046 0.3702 0.3584 0.8514 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