Gaussian 09 GINC-KIMIK2033 CBGUSER 000210288 EM64L-G09RevD.01 11-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 294.2846999999998 0 1 AuxInfo=1/0/N:16,14,15,17,13,12,11,18,19,20,9,10,8,7,6,4,5,3,2,1/CRV:17.1,19.1/rA:49SS1OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s9;s8;s10s11;s7;s8;s13;s10;s15;s6s17;s6;s3s19;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s6;s19;s19;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18633.inp" -scrdir="/scratch/" chk=000210288.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 000210288 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 32 32 16 16 16 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 3 4 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 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 2 3 4 5 20 49 18 19 44 8 9 13 21 11 14 22 10 23 24 12 16 25 12 26 27 28 29 15 30 31 32 33 34 17 35 36 37 38 39 18 40 41 42 43 20 45 46 47 48 1.8815 1.6382 1.66 1.4287 1.4543 0.9756 1.4963 1.491 1.0262 1.5536 1.5436 1.5418 1.1182 1.541 1.5319 1.1205 1.5421 1.1058 1.1055 1.5421 1.5332 1.119 1.5337 1.1056 1.1056 1.1062 1.1052 1.5345 1.1075 1.1081 1.0952 1.0953 1.0965 1.5337 1.1079 1.1074 1.0951 1.095 1.0953 1.537 1.1093 1.1067 1.1113 1.1135 1.537 1.1127 1.1113 1.1047 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 2 2 2 3 3 4 1 1 18 18 19 8 8 8 9 9 13 7 7 7 11 11 14 7 7 7 10 10 23 9 9 9 12 12 16 8 8 8 12 12 26 10 10 10 11 11 28 7 7 7 15 15 30 8 8 8 32 32 33 13 13 13 17 17 35 10 10 10 37 37 38 15 15 15 18 18 40 6 6 6 17 17 42 6 6 6 20 20 45 3 3 3 19 19 47 1 1 1 1 1 1 3 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 20 49 19 44 44 9 13 21 13 21 21 11 14 22 14 22 22 10 23 24 23 24 24 12 16 25 16 25 25 12 26 27 26 27 27 11 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 18 40 41 40 41 41 17 42 43 42 43 43 20 45 46 45 46 46 19 47 48 47 48 48 106.1406 109.8156 126.3362 99.1236 108.9471 103.2166 119.8683 117.4394 112.4162 109.9655 109.5784 108.9355 112.8617 107.3179 111.6032 107.9249 107.9884 111.1765 112.2152 106.828 111.0206 107.7251 107.6154 112.2951 109.3625 109.7442 109.7503 109.6501 105.833 110.6059 110.6158 108.1893 110.6171 108.2688 108.4533 110.8676 110.1345 109.9001 110.187 109.7908 105.8406 111.2342 109.9175 109.8925 109.8869 109.8994 105.8712 112.1295 109.721 109.5919 110.0511 109.5378 105.6007 111.2666 111.3446 111.8601 107.444 107.3792 107.3126 111.2656 109.7349 109.8058 110.0562 109.9382 105.8998 111.3331 111.3722 111.8342 107.3703 107.3338 107.3583 110.9784 110.1356 109.9823 109.5072 110.4186 105.6865 109.1865 113.0365 107.65 110.1821 109.87 106.8358 106.1516 111.455 114.203 109.1513 109.9344 105.9128 103.2764 108.1994 109.457 112.0116 112.7043 110.8197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 4 5 2 3 5 1 1 1 19 19 19 44 44 44 18 18 18 44 44 44 9 9 9 13 13 13 21 21 21 8 8 8 13 13 13 21 21 21 8 8 8 9 9 9 21 21 21 7 7 7 14 14 14 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 16 16 16 25 25 25 9 9 9 12 12 12 25 25 25 8 8 8 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 13 13 13 35 35 35 36 36 36 15 15 15 40 40 40 41 41 41 6 6 6 45 45 45 46 46 46 1 1 1 1 1 1 3 3 3 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 3 3 3 4 4 4 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 49 49 49 19 47 48 17 42 43 17 42 43 20 45 46 20 45 46 11 14 22 11 14 22 11 14 22 10 23 24 10 23 24 10 23 24 15 30 31 15 30 31 15 30 31 12 26 27 12 26 27 12 26 27 32 33 34 32 33 34 32 33 34 12 16 25 12 16 25 12 16 25 11 28 29 11 28 29 11 28 29 37 38 39 37 38 39 37 38 39 10 28 29 10 28 29 10 28 29 17 35 36 17 35 36 17 35 36 18 40 41 18 40 41 18 40 41 6 42 43 6 42 43 6 42 43 3 47 48 3 47 48 3 47 48 176.9317 -69.2459 38.2093 -137.9204 111.1546 -0.9018 -168.8822 72.2402 -48.6205 174.4574 51.4383 -66.309 52.0779 -70.9411 171.3116 149.458 30.7208 -89.2543 -87.9441 153.3187 33.3436 57.0336 -177.9549 -60.2423 -67.5126 57.4989 175.2115 173.6363 -61.3522 56.3604 -56.5644 65.5231 -178.7942 68.7188 -169.1937 -53.5109 -172.7789 -50.6914 64.9914 -164.3069 73.0804 -42.4399 72.6181 -49.9946 -165.5149 -45.8463 -168.459 76.0207 -57.736 64.48 -179.2942 176.585 -61.199 55.0268 58.9923 -178.7917 -62.5659 176.0575 56.2251 -63.8432 -58.8453 -178.6777 61.2541 58.8141 -61.0183 178.9135 56.0329 178.9463 -62.3955 -65.8339 57.0795 175.7377 178.3161 -58.7705 59.8877 -55.0114 66.9231 -176.9447 -177.9241 -55.9895 60.1427 63.3685 -174.6969 -58.5647 178.632 58.8295 -61.2984 -58.4611 -178.2636 61.6086 60.1342 -59.6682 -179.7961 56.269 -65.6834 178.1982 -65.9164 172.1312 56.0128 177.8913 55.939 -60.1794 -179.8516 -57.8069 58.2043 -57.4262 64.6185 -179.3703 58.2505 -179.7047 -63.6936 179.896 -58.6712 57.4163 58.0376 179.4704 -64.442 -58.2368 63.196 179.2835 176.3382 -58.9575 58.4911 54.5375 179.2418 -63.3096 -61.4355 63.2688 -179.2827 176.1242 -67.6749 58.1082 -63.6315 52.5693 178.3525 52.1338 168.3346 -65.8822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 294 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 49 49 49 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= 17391 NPrTT= 83941 LenC2= 12583 LenP2D= 38328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.40D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00149 0.00236 0.00252 0.00299 0.00314 0.00334 0.00365 0.00432 0.00470 0.00516 0.00665 0.00737 0.00855 0.01137 0.01651 0.01939 0.02137 0.03491 0.03531 0.03559 0.03786 0.03920 0.03982 0.04240 0.04256 0.04393 0.04523 0.04581 0.04746 0.04764 0.04803 0.04809 0.04822 0.04953 0.05170 0.05283 0.05422 0.05432 0.05477 0.05519 0.05541 0.05546 0.05646 0.05938 0.05988 0.06163 0.07540 0.08189 0.08223 0.08274 0.08367 0.08484 0.08572 0.08612 0.09002 0.09511 0.09636 0.09998 0.11307 0.12083 0.12284 0.12462 0.12749 0.12877 0.12975 0.13660 0.13933 0.13974 0.14620 0.15495 0.15563 0.15905 0.15982 0.16021 0.16042 0.16072 0.16116 0.16208 0.18186 0.18408 0.18916 0.19100 0.20442 0.20554 0.21381 0.21472 0.22210 0.22574 0.22739 0.23420 0.24982 0.26545 0.26950 0.27263 0.27555 0.28076 0.28550 0.28804 0.28878 0.29129 0.29347 0.29497 0.29750 0.30368 0.31381 0.31725 0.31896 0.32160 0.32304 0.32481 0.32548 0.32628 0.32721 0.32884 0.32924 0.32958 0.32987 0.33019 0.33077 0.33110 0.33157 0.33167 0.33358 0.33456 0.33592 0.33918 0.34157 0.34227 0.34233 0.34267 0.34332 0.35311 0.35524 0.36671 0.40538 0.44127 0.46139 0.52397 0.55709 0.88395 RFO step: Lambda=-8.18933319D-09. 1 2 0.00047549 0.00000022 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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1.85325 1.91573 1.94139 1.89282 1.94437 1.88200 1.88559 1.95205 1.91154 1.90900 1.91520 1.91766 1.85590 1.95945 1.89253 1.91777 1.90539 1.92426 1.86151 1.99373 1.93052 1.89664 1.90093 1.88427 1.85187 1.93066 1.94475 1.95078 1.88091 1.87119 1.88235 1.96202 1.92266 1.90700 1.89936 1.91258 1.85727 1.94306 1.94523 1.93124 1.88280 1.87939 1.87939 1.96348 1.90558 1.92166 1.91078 1.89748 1.86209 1.94299 1.87763 1.96561 1.91596 1.89941 1.86006 1.95489 1.91630 1.92323 1.88512 1.89007 1.89274 1.82774 1.93937 1.94800 1.90916 1.90970 1.92704 -3.09101 -1.07832 0.79152 -1.78800 2.51400 0.54154 3.10443 1.04502 -1.11432 2.84530 0.74546 -1.29903 -0.92145 -3.02128 1.21741 1.21888 -0.87538 -2.95906 -1.29053 2.89839 0.81472 0.97384 -3.09315 -1.04097 -1.24159 0.97460 3.02679 2.99735 -1.06964 0.98254 -0.99515 1.09936 3.12510 1.22147 -2.96720 -0.94146 -3.01369 -0.91917 1.10657 -3.04859 1.08254 -0.94374 1.06014 -1.09192 -3.11820 -0.99837 3.13276 1.10648 -0.97427 1.15286 -3.10276 3.07228 -1.08377 0.94379 1.02968 -3.12638 -1.09882 2.94982 0.85784 -1.24967 -1.12070 3.07051 0.96300 0.91471 -1.17727 2.99840 0.97421 3.13414 -1.07782 -1.12538 1.03454 3.10577 -3.13934 -0.97942 1.09181 -0.93218 1.17443 -3.08035 -3.09036 -0.98376 1.04466 1.12659 -3.05000 -1.02158 3.13284 1.02976 -1.06100 -1.00681 -3.10989 1.08253 1.05728 -1.04581 -3.13657 0.95403 -1.14514 3.09854 -1.17100 3.01302 0.97351 3.07754 0.97837 -1.06114 3.02835 -1.13335 0.90106 -1.08687 1.03462 3.06902 0.91663 3.03812 -1.21066 3.12999 -1.02821 1.01061 0.99526 3.12024 -1.12412 -1.02907 1.09591 3.13474 -3.13650 -1.05942 0.97016 1.02466 3.10174 -1.15187 -1.00340 1.07368 3.10326 -3.12737 -1.04750 1.06555 -1.01498 1.06489 -3.10525 1.03144 3.11131 -1.05883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002583 0.000475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.007913e-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 R45 R46 R47 R48 R49 1 1 1 1 3 4 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 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 2 3 4 5 20 49 18 19 44 8 9 13 21 11 14 22 10 23 24 12 16 25 12 26 27 28 29 15 30 31 32 33 34 17 35 36 37 38 39 18 40 41 42 43 20 45 46 47 48 2.1258 1.9273 1.8884 1.6219 1.4469 1.003 1.4733 1.4531 1.0257 1.5646 1.5556 1.5554 1.1131 1.5517 1.5446 1.1133 1.5513 1.1112 1.1075 1.5506 1.5436 1.1114 1.5466 1.1093 1.1084 1.1112 1.1084 1.5466 1.1082 1.1085 1.1062 1.1069 1.1062 1.546 1.1081 1.1105 1.1064 1.1064 1.1075 1.5427 1.1109 1.1071 1.1077 1.1167 1.5855 1.1032 1.1027 1.1067 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 A94 A95 2 2 2 3 3 4 1 1 18 18 19 8 8 8 9 9 13 7 7 7 11 11 14 7 7 7 10 10 23 9 9 9 12 12 16 8 8 8 12 12 26 10 10 10 11 11 28 7 7 7 15 15 30 8 8 8 32 32 33 13 13 13 17 17 35 10 10 10 37 37 38 15 15 15 18 18 40 6 6 6 17 17 42 6 6 6 20 20 45 3 3 3 19 19 47 1 1 1 1 1 1 3 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 20 49 19 44 44 9 13 21 13 21 21 11 14 22 14 22 22 10 23 24 23 24 24 12 16 25 16 25 25 12 26 27 26 27 27 11 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 18 40 41 40 41 41 17 42 43 42 43 43 20 45 46 45 46 46 19 47 48 47 48 48 109.7986 111.9521 121.7938 94.6066 110.9835 104.2114 114.9383 105.2662 119.7891 114.5317 115.7175 108.8245 113.345 107.0735 113.2273 107.5192 106.487 111.1965 113.738 105.7127 111.5824 106.7155 107.3953 113.4513 108.4978 110.5672 107.988 109.8525 106.182 109.7657 111.2316 108.4499 111.4063 107.8304 108.0347 111.8407 109.5249 109.3753 109.7318 109.8775 106.3372 112.2654 108.4364 109.8794 109.1696 110.254 106.6578 114.2275 110.6136 108.6689 108.919 107.9603 106.104 110.6187 111.4259 111.7729 107.7679 107.2102 107.8507 112.4189 110.1604 109.26 108.8264 109.5811 106.4137 111.3303 111.4528 110.6511 107.8763 107.6818 107.6804 112.4982 109.1821 110.1043 109.4773 108.7188 106.6905 111.3224 107.5811 112.6227 109.7765 108.8274 106.5744 112.0071 109.796 110.1948 108.0076 108.2918 108.4468 104.7225 111.1184 111.6146 109.3861 109.4144 110.412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 5 2 3 5 1 1 1 19 19 19 44 44 44 18 18 18 44 44 44 9 9 9 13 13 13 21 21 21 8 8 8 13 13 13 21 21 21 8 8 8 9 9 9 21 21 21 7 7 7 14 14 14 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 16 16 16 25 25 25 9 9 9 12 12 12 25 25 25 8 8 8 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 13 13 13 35 35 35 36 36 36 15 15 15 40 40 40 41 41 41 6 6 6 45 45 45 46 46 1 1 1 1 1 1 3 3 3 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 3 3 3 4 4 4 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 49 49 49 19 47 48 17 42 43 17 42 43 20 45 46 20 45 46 11 14 22 11 14 22 11 14 22 10 23 24 10 23 24 10 23 24 15 30 31 15 30 31 15 30 31 12 26 27 12 26 27 12 26 27 32 33 34 32 33 34 32 33 34 12 16 25 12 16 25 12 16 25 11 28 29 11 28 29 11 28 29 37 38 39 37 38 39 37 38 39 10 28 29 10 28 29 10 28 29 17 35 36 17 35 36 17 35 36 18 40 41 18 40 41 18 40 41 6 42 43 6 42 43 6 42 43 3 47 48 3 47 48 3 47 -177.1298 -61.8138 45.3253 -102.3676 144.126 31.1088 177.8752 59.8799 -63.8441 163.0451 42.7343 -74.4093 -52.7728 -173.0836 69.7729 69.8452 -50.1455 -169.5336 -73.9327 166.0767 46.6886 55.8002 -177.2198 -59.6397 -71.1379 55.8421 173.4222 171.7385 -61.2815 56.2986 -57.0146 62.9914 179.0575 69.9908 -170.0033 -53.9371 -172.6657 -52.6597 63.4065 -174.6675 62.0252 -54.0727 60.745 -62.5624 -178.6602 -57.2012 179.4915 63.3937 -55.8297 66.0436 -177.7839 176.0202 -62.1066 54.0659 58.9886 -179.1381 -62.9657 169.0232 49.162 -71.5906 -64.1983 175.9406 55.188 52.4208 -67.4403 171.8071 55.8172 179.5747 -61.7562 -64.478 59.2795 177.9485 -179.8666 -56.1091 62.5599 -53.4123 67.285 -176.4931 -177.0676 -56.3703 59.8516 64.5466 -174.7561 -58.5342 179.5066 59.0082 -60.782 -57.6744 -178.1729 62.037 60.5886 -59.9098 -179.7 54.6667 -65.6066 177.5365 -67.0876 172.6391 55.7822 176.3322 56.0589 -60.798 173.5025 -64.9411 51.6194 -62.2791 59.2773 175.8378 52.5141 174.0705 -69.369 179.3235 -58.9272 57.8905 57.0095 178.7588 -64.4235 -58.9761 62.7732 179.5909 -179.7283 -60.7209 55.5662 58.6903 177.6977 -66.0151 -57.5086 61.4987 177.7859 -179.1791 -60.0105 61.0563 -58.1492 61.0193 -177.9138 59.1014 178.2699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2846999999998 AuxInfo=1/0/N:16,14,15,17,13,12,11,18,19,20,9,10,8,7,6,4,5,3,2,1/CRV:17.1,19.1/rA:49SS1OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s9;s8;s10s11;s7;s8;s13;s10;s15;s6s17;s6;s3s19;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s6;s19;s19;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.881530 0.000000 1.638169 2.817349 0.000000 1.660041 2.900608 2.510327 0.000000 1.428712 2.960906 2.498938 2.425172 0.000000 5.070420 6.446198 3.650240 5.447022 5.186383 0.000000 11.340955 12.603198 9.849012 11.411678 11.491887 6.347883 0.000000 12.551451 13.911082 11.121013 12.554077 12.602607 7.559648 1.553638 0.000000 11.837044 12.951080 10.279780 12.081559 12.035353 6.858088 1.543612 2.520513 0.000000 12.372469 13.520996 10.855077 12.754060 12.427257 7.357820 2.562636 2.969269 1.542135 0.000000 13.039118 14.427507 11.637789 13.182598 12.956793 7.996576 2.553119 1.541049 2.954987 2.538394 0.000000 13.458065 14.717253 11.990479 13.751196 13.426923 8.396191 2.991833 2.531966 2.535768 1.542089 1.533695 0.000000 10.037880 11.386818 8.596628 10.152726 10.091019 5.004280 1.541757 2.579151 2.551896 3.142619 3.140369 3.742166 0.000000 12.444568 13.917694 11.114491 12.273204 12.445858 7.631385 2.561290 1.531898 3.901067 4.410521 2.532814 3.891375 3.054045 0.000000 8.810205 10.054401 7.302413 8.955250 9.008919 3.838343 2.552239 3.924895 3.176043 4.015808 4.613946 4.981327 1.534452 4.345061 0.000000 13.087215 14.085271 11.538769 13.600554 13.192558 8.215398 3.913224 4.372153 2.528603 1.533186 3.893464 2.528585 4.525374 5.867830 5.112854 0.000000 7.523311 8.878722 6.084528 7.739201 7.597425 2.472469 3.911806 5.097407 4.541845 5.078882 5.560605 6.012985 2.532603 5.289904 1.533745 6.137384 0.000000 6.318379 7.530473 4.784045 6.593978 6.598084 1.496311 5.082613 6.413989 5.529794 6.199159 6.982763 7.304746 3.896343 6.629961 2.530383 7.049433 1.537035 0.000000 3.912390 5.079008 2.346063 4.470091 4.315775 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0.000000 13.913770 15.669848 12.529063 13.138032 14.111285 9.074586 3.527835 2.185745 3.959249 3.526457 1.108436 2.187743 4.201880 2.753453 5.684713 4.737096 6.641977 8.080967 10.399959 11.264330 4.331076 2.496523 4.142057 5.025178 3.839888 1.775073 0.000000 13.645465 15.282810 12.373394 12.604551 14.033324 9.310206 3.436558 2.849761 2.818209 2.174605 2.180683 1.111245 4.552544 4.239914 5.643435 2.752572 6.919332 8.093722 10.461934 11.224099 4.189892 2.584240 2.609553 3.813466 3.078962 3.097017 2.490581 0.000000 13.592385 15.129559 12.137073 12.726440 14.076682 8.942059 4.016575 3.526501 3.502576 2.191261 2.192558 1.108415 4.581181 4.746867 5.685372 2.802048 6.678866 7.899757 10.069505 11.048481 5.028588 3.779505 3.804844 4.351388 2.489446 2.502498 2.536374 1.780339 0.000000 10.135736 11.841233 8.660422 9.517141 10.430317 5.204647 2.204794 2.885096 2.881274 2.940606 2.914016 3.444607 1.108188 3.472701 2.175185 4.335010 2.824006 4.245820 6.498711 7.431189 3.089217 3.891184 3.911971 3.181910 2.303378 2.316634 3.908528 4.374490 3.983466 0.000000 9.872136 11.757668 8.566414 9.291125 9.894099 5.114546 2.179904 2.792549 3.537995 4.194512 3.554654 4.506786 1.108519 2.684248 2.162885 5.647518 2.731411 4.185374 6.521805 7.198980 2.488733 3.760622 4.342063 3.833411 3.874533 3.180821 4.365469 5.211382 5.255026 1.771551 0.000000 13.491680 15.429224 12.287629 12.776090 13.392762 8.860669 3.550829 2.193774 4.721282 5.099142 2.850924 4.252286 4.164840 1.106153 5.607507 6.497235 6.477085 7.915985 10.276307 10.900241 3.771867 2.449094 4.819300 5.661834 5.384181 3.244487 2.592985 4.395278 4.955896 4.413525 3.755715 0.000000 11.988471 13.980269 10.917385 11.242034 11.807888 7.675225 2.798767 2.204578 4.233909 5.085466 3.529688 4.762697 3.306725 1.106927 4.477929 6.506479 5.369808 6.678571 9.064860 9.505621 2.578324 2.560672 4.404560 4.929899 5.316879 3.813426 3.797630 4.971113 5.670393 3.964989 2.752597 1.787781 0.000000 12.071906 13.980728 10.768269 11.509833 11.998752 7.236354 2.976275 2.208373 4.373499 4.736759 2.797104 4.265404 2.903002 1.106180 4.330496 6.268656 4.928456 6.420160 8.671844 9.387975 3.360908 3.094865 4.861764 5.125952 4.670086 2.604938 3.042003 4.802390 4.923447 3.082241 2.256782 1.780810 1.788745 0.000000 8.227305 9.887186 6.933735 7.340204 8.684232 4.144525 2.903892 4.369454 2.859831 3.509677 4.816868 4.768977 2.191186 5.186067 1.108149 4.313317 2.173394 2.779035 5.149564 5.799045 3.216923 5.014258 3.822599 2.201842 3.066104 4.587134 5.913982 5.446171 5.437754 2.510175 3.087181 6.237923 5.253203 5.092836 0.000000 7.979829 9.865707 6.917100 7.089866 8.114598 4.171268 2.788000 4.233415 3.402284 4.533592 5.178073 5.513510 2.181323 4.650487 1.110492 5.542394 2.184923 2.807368 5.305515 5.605776 2.512967 4.809519 4.120805 2.941995 4.330801 5.061993 6.175687 6.043924 6.373625 3.090807 2.552586 5.744181 4.356373 4.634840 1.776695 0.000000 12.776333 14.096585 11.413452 11.735477 13.502281 8.777505 4.789287 5.073938 3.524548 2.202104 4.264647 2.804463 5.304385 6.541276 5.781741 1.106378 6.833588 7.644000 9.625799 10.527556 5.654000 5.193022 3.784856 3.792027 2.520708 4.509953 4.935752 3.083287 2.594899 4.816986 6.299858 7.007244 7.225951 6.772527 5.068792 6.423960 0.000000 11.306020 12.631939 10.080632 10.142626 12.049103 7.756231 4.274380 5.070001 2.813928 2.203689 4.766450 3.526648 4.753687 6.549240 4.806391 1.106435 5.948910 6.509703 8.501770 9.227137 4.920565 5.184314 3.130232 2.571207 2.518123 5.011726 5.665389 3.783318 3.811556 4.542652 5.845524 7.222527 6.996140 6.822885 3.919445 5.288874 1.788798 0.000000 12.762528 14.195639 11.595829 11.537054 13.380968 9.082568 4.266767 4.596292 2.816350 2.194359 4.246503 2.829422 5.222286 6.140294 5.676618 1.107516 7.001698 7.775893 9.967720 10.640017 4.869212 4.378566 2.569064 3.123200 3.093837 4.843607 4.909737 2.567430 3.189529 5.096335 6.201929 6.588850 6.640223 6.637428 5.021159 6.029297 1.787458 1.787487 0.000000 7.636680 9.504411 6.247219 7.349492 7.653057 2.735545 4.219975 5.228744 5.167044 5.805288 5.844991 6.535071 2.801857 5.135212 2.180046 7.007612 1.110884 2.181026 4.174813 4.871094 4.309125 6.143477 6.095695 4.938787 5.190103 5.270446 6.730212 7.340341 7.156124 3.177656 2.501257 6.185022 4.997484 4.564647 3.089944 2.530559 7.630986 6.844156 7.732902 0.000000 7.915405 9.546824 6.285388 7.613548 8.273738 2.712891 4.295624 5.332214 4.828405 5.043643 5.516832 5.912862 2.806526 5.615196 2.189092 6.082348 1.107061 2.168349 3.993276 5.112325 4.755560 6.299548 5.899791 4.543225 4.189188 4.802832 6.478475 6.850356 6.327519 2.607720 3.038625 6.634994 5.789212 5.016719 2.540956 3.103972 6.529257 5.854728 6.976095 1.779342 0.000000 5.905723 7.473065 4.432514 5.327159 6.531274 2.093668 5.345619 6.762832 5.428967 5.928195 7.171879 7.201716 4.252500 7.291240 2.822375 6.525443 2.182531 1.107729 2.673721 3.413876 5.489352 7.495661 6.354077 4.653447 5.263020 6.712640 8.243076 7.964776 7.719664 4.425431 4.738055 8.381102 7.236208 6.959506 2.577068 3.170917 7.121589 5.897645 7.324697 3.098335 2.511667 0.000000 5.532703 7.427826 4.397305 4.920777 5.735158 2.164103 5.240579 6.647050 5.678155 6.545999 7.400520 7.685588 4.219857 6.904931 2.770074 7.347287 2.176934 1.116745 2.973768 3.060833 5.054704 7.322652 6.476821 4.977674 6.056927 7.038117 8.418722 8.348143 8.383136 4.765503 4.395374 8.007901 6.592462 6.629165 3.065493 2.545986 8.102539 6.828584 7.994663 2.546166 3.087357 1.783240 0.000000 5.707529 7.444596 4.160671 5.947702 5.769733 1.025712 6.606004 7.718642 7.303799 7.842232 8.222911 8.758889 5.190241 7.651990 4.174393 8.816662 2.713939 2.115990 2.111158 2.911060 6.654903 8.621665 8.260695 6.827178 7.087735 7.552881 9.133649 9.617324 9.266192 5.380901 5.021513 8.685800 7.478538 7.020286 4.678349 4.410833 9.361452 8.424284 9.635904 2.526975 2.982343 2.988603 2.586700 0.000000 4.432696 5.650658 2.602503 4.531704 5.331035 2.101019 7.708433 9.059594 7.818626 8.169278 9.368138 9.421519 6.481563 9.455745 5.141402 8.663064 4.069424 2.749139 1.103207 2.193690 7.857486 9.857268 8.760753 7.037849 7.383461 8.767519 10.408397 10.254814 9.810972 6.512839 6.799927 10.534364 9.395116 8.975004 4.974914 5.456403 9.115780 7.960761 9.530070 4.657863 4.102891 2.424408 3.297752 2.992417 0.000000 4.469232 5.714797 2.614636 5.180657 5.000057 2.105589 8.495849 9.715748 8.883760 9.251475 10.052979 10.344255 7.113620 9.846592 5.927512 9.947040 4.556758 3.448277 1.102662 2.197048 8.619445 10.602186 9.863674 8.232079 8.408993 9.344036 11.019845 11.236576 10.725195 7.139067 7.168685 10.893630 9.746548 9.222653 6.055464 6.228174 10.379990 9.363296 10.839530 4.760752 4.547241 3.653817 3.964415 2.409545 1.789627 0.000000 3.061967 4.949143 2.114739 2.700469 3.535193 2.781266 7.670769 9.114467 7.923109 8.715032 9.814780 9.977381 6.668133 9.386240 5.181296 9.283041 4.406692 2.908251 2.214356 1.106695 7.454680 9.758177 8.679194 7.074247 8.175541 9.412391 10.853872 10.641059 10.607013 7.103612 6.853509 10.487169 9.036745 9.079852 5.221593 4.959697 9.981580 8.575287 9.947145 4.729680 5.025487 3.019534 2.487088 3.298706 2.528064 3.107381 0.000000 3.105827 5.014509 2.122320 3.694139 2.993821 2.790553 8.480833 9.784519 8.998237 9.759002 10.488301 10.873667 7.300850 9.793764 5.980614 10.515757 4.874377 3.592082 2.216141 1.108613 8.272794 10.528963 9.814393 8.286833 9.133436 9.967855 11.458557 11.611826 11.478323 7.698274 7.232909 10.861488 9.414738 9.336527 6.281108 5.816695 11.171937 9.916269 11.233032 4.840165 5.407241 4.092608 3.337575 2.778172 3.107035 2.531199 1.819230 0.000000 2.359940 3.785018 3.600388 1.003005 2.703481 6.061487 10.076786 11.576707 10.160727 11.141798 12.455782 12.488752 9.388806 11.902267 7.883615 11.480702 7.460119 6.031546 5.291672 3.831432 9.626695 12.011891 10.678880 9.198857 10.801046 12.231504 13.500353 12.973281 13.212500 9.983974 9.612259 12.981858 11.379485 11.784549 7.810988 7.364215 12.277843 10.649981 11.952054 7.747392 8.195246 5.979169 5.322886 6.468465 5.394715 5.933289 3.286243 4.116111 0.000000 0.6236560 0.0554135 0.0538556 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= 248 249 250 252 252 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 17391 NPrTT= 83941 LenC2= 12768 LenP2D= 38522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.40D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 248 248 249 250 250 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1625.16635700210 -1624.75637441633 0.409982585773 -1625.31377967550 -0.557405259169 -1624.48848053507 0.825299140432 -1625.89225113638 -1.403770601308 -1625.89677097520 -0.004519838822 -1625.92322879956 -0.026457824367 -1625.92444848256 -0.001219682999 -1625.92461664595 -0.000168163383 -1625.92463144451 -0.000014798562 -1625.92459079669 0.000040647821 -1625.92458639942 0.000004397271 -1625.92459181811 -0.000005418692 -1625.92459176907 0.000000049037 -1625.92459189416 -0.000000125089 -1625.92459190283 -0.000000008672 -1625.92459190292 -0.000000000085 -1625.92459190300 -0.000000000080 -1625.92459190299 0.000000000009 -1625.92459190 19 1.621418235395e+03 -7.448847546641e+03 2.389649530978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65610076e+00 -3.38681666e-01 2.34661610e-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 16 16 8 8 8 7 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 1 -0.002286539 -0.001218970 -0.106300802 -0.071456398 0.057389596 -0.053873106 0.049972010 0.030029924 -0.036918951 -0.002938650 -0.062662064 -0.046979925 0.003272422 -0.007040242 0.220852472 -0.000365231 0.006819064 -0.018289811 0.004302171 -0.003735202 -0.004516386 0.002713483 -0.003930131 -0.002718639 -0.003998718 0.000483599 -0.001579319 0.001325396 0.004307082 -0.000051264 0.005305656 -0.001869237 0.000616124 -0.001076054 0.001935926 0.005677097 0.001870133 -0.002447241 -0.000739010 0.001199654 -0.002000245 -0.001187639 0.001597992 0.001170929 0.004064053 -0.003186100 0.001651872 0.002524049 -0.003019257 -0.001901179 -0.006032337 -0.004528665 -0.009673843 0.009289334 0.000102913 -0.007141048 0.004941626 0.008984990 -0.002544587 0.000062919 -0.000360585 0.000786513 0.003675275 -0.002797900 0.001039030 0.003484310 0.003347157 0.000184325 -0.000444347 -0.000601201 0.002094056 -0.000804354 0.004953401 0.000558158 -0.002846574 -0.002193061 0.000312752 0.000838506 0.001443332 -0.001832592 0.000152817 0.000591871 -0.000439749 -0.003375766 0.000085376 0.002135392 0.001793194 -0.002182560 0.000291267 -0.000459962 -0.002784828 0.001154879 -0.001712751 0.005995200 -0.002966524 0.002706142 -0.002581994 -0.003799501 -0.006341742 -0.002606048 -0.000792341 0.004805327 -0.001217443 0.000730949 0.000519014 -0.000194290 -0.001856085 -0.000059330 0.002572222 0.003790245 0.006130175 -0.005894353 0.003925566 -0.003397062 0.005544659 -0.002083372 -0.005086441 -0.001174604 0.000525248 -0.002123995 0.000049947 0.003211115 0.000570882 0.000765922 0.003608266 -0.000239506 0.000832497 0.001967536 0.003236397 0.001561978 0.000360057 0.004727345 0.002395423 -0.002380002 0.006325437 -0.000813454 -0.000250325 0.001277414 0.004925709 0.000058434 0.001834925 0.003368036 -0.000418521 0.000922186 -0.000821617 -0.007538780 0.015051998 0.220852472 0.023947514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1626.01565768001 -1626.01567271999 -0.000015039984 -1626.01566223297 0.000010487020 -1626.01567305397 -0.000010821003 -1626.01567349132 -0.000000437342 -1626.01567353363 -0.000000042319 -1626.01567356825 -0.000000034619 -1626.01567357468 -0.000000006426 -1626.01567357527 -0.000000000588 -1626.01567357532 -0.000000000050 -1626.01567357530 0.000000000017 -1626.01567358 11 1.619552517020e+03 -7.364478406247e+03 2.349264060098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.297124 -88.093677 -18.808944 -18.803021 -18.798211 -14.022006 -9.961500 -9.952339 -9.942349 -9.906984 -9.900666 -9.898030 -9.897464 -9.896971 -9.892070 -9.886647 -9.886535 -9.885880 -9.881440 -9.880149 -7.887497 -7.692291 -5.906912 -5.906241 -5.904811 -5.721878 -5.704518 -5.703111 -0.982923 -0.927561 -0.912188 -0.855323 -0.762217 -0.734516 -0.727793 -0.703362 -0.688343 -0.663439 -0.638079 -0.627156 -0.592224 -0.582429 -0.571698 -0.562848 -0.545116 -0.527346 -0.508388 -0.477934 -0.473668 -0.467794 -0.458446 -0.440090 -0.425204 -0.421765 -0.415953 -0.411735 -0.404224 -0.391294 -0.387435 -0.385495 -0.379127 -0.370402 -0.365783 -0.356054 -0.351133 -0.343662 -0.338817 -0.333537 -0.331894 -0.322739 -0.318098 -0.314863 -0.311163 -0.304043 -0.294556 -0.287273 -0.283993 -0.276019 -0.273158 -0.272034 -0.267729 -0.260821 -0.251431 -0.248561 -0.246077 -0.228368 -0.221648 -0.200318 -0.164068 -0.112980 -0.074519 -0.015776 0.035445 0.047580 0.065217 0.072816 0.077519 0.081674 0.085924 0.089797 0.097232 0.103050 0.107380 0.114507 0.120537 0.123540 0.130537 0.134796 0.136761 0.139984 0.146120 0.147453 0.153132 0.160240 0.162244 0.164870 0.171141 0.173986 0.176840 0.181295 0.186812 0.188632 0.189644 0.194400 0.198372 0.200878 0.204741 0.209167 0.212773 0.222348 0.226185 0.234461 0.238659 0.244606 0.246564 0.251242 0.254299 0.264732 0.278165 0.283350 0.289555 0.293813 0.304708 0.308951 0.316968 0.321490 0.323247 0.336054 0.337195 0.344752 0.348517 0.356872 0.359914 0.368384 0.374529 0.384758 0.395447 0.401949 0.410470 0.421935 0.434252 0.442508 0.446838 0.448963 0.459835 0.465009 0.468550 0.475179 0.482396 0.492663 0.507328 0.509435 0.512477 0.524851 0.534092 0.538392 0.549991 0.561597 0.567455 0.575045 0.591953 0.603337 0.611721 0.623272 0.638435 0.651198 0.670924 0.674441 0.689886 0.723696 0.735794 0.761988 0.764955 0.771525 0.807355 0.827596 0.831680 0.848233 0.851105 0.872435 0.880269 0.898505 0.899406 0.921324 0.936879 0.939672 0.947597 0.953193 0.967271 0.978563 0.994529 1.002617 1.010235 1.023344 1.037410 1.043217 1.057239 1.071800 1.075507 1.079094 1.081591 1.088097 1.098599 1.123558 1.145050 1.167547 1.172485 1.174717 1.187904 1.194097 1.202682 1.223970 1.228950 1.253433 1.260673 1.264005 1.293909 1.320402 1.323758 1.413477 1.434411 1.446086 1.458300 1.486272 1.539069 1.662373 4.973244 4.989602 5.022059 5.096981 5.101745 5.240299 7.099561 7.251987 22.454052 22.480152 22.517312 22.568572 22.582343 22.593898 22.626203 22.641176 22.663794 22.669878 22.684353 22.692255 22.707313 22.711071 31.457713 41.335943 41.384365 41.482113 191.286321 191.465583 121.098064 121.096621 29.118663 29.119809 29.118926 22.048682 15.958509 15.958482 15.958884 15.957441 15.957921 15.958854 15.958956 15.959391 15.957332 15.958186 15.957239 15.957169 15.956736 15.956872 18.407782 18.395435 17.471190 17.475406 17.478257 17.447524 17.472603 17.474326 2.559089 2.638061 2.817197 1.813887 1.277587 2.025206 1.920411 1.384644 1.482475 1.582047 1.484401 1.490097 2.051885 2.047181 1.484121 1.518798 1.303488 1.218556 1.317335 1.330426 1.590424 1.706173 1.721170 0.976108 1.499350 1.159565 2.016199 1.133153 1.147187 1.128136 1.092748 1.375951 1.053581 2.209251 1.154907 1.150681 1.151973 1.171096 1.073654 1.200079 2.114584 1.179044 1.141366 1.225144 1.203833 1.200588 1.088130 1.193661 1.245180 2.268428 1.243407 2.292405 2.316741 1.281253 1.375195 2.195830 1.335598 1.937234 1.977206 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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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74125 1.22705 0.98113 1.00335 1.17754 0.66377 1.79511 1.79586 1.79477 0.21049 0.20895 0.21117 0.65299 0.68196 0.64426 0.58240 0.37055 0.55396 0.74122 1.22710 0.98007 1.00830 1.12021 0.88058 1.78835 1.79735 1.80432 0.21389 0.21211 0.21126 0.54699 0.66840 0.75566 0.51289 0.71626 0.89273 1.13277 0.85896 0.97543 0.95121 1.01618 1.10038 1.16992 0.29073 0.41849 0.43493 1.13269 0.85917 0.96785 0.96320 1.13915 1.12129 1.06245 0.49619 0.40435 0.40643 1.13290 0.85887 0.98533 1.01771 1.22680 0.86343 1.15402 0.48632 0.30001 0.47274 1.15926 0.83117 0.82970 0.71542 0.95285 1.10269 1.00900 0.14820 0.29715 0.22741 1.17436 0.81405 0.71849 0.61685 0.85758 0.88440 0.86019 0.01138 0.05596 0.03783 1.17435 0.81410 0.72152 0.56901 0.86878 0.85899 0.87674 0.06229 0.02085 0.04206 1.17430 0.81415 0.72037 0.66760 0.90878 0.86601 0.87988 0.21630 0.08374 0.16642 1.17434 0.81417 0.72369 0.53708 0.87039 0.86314 0.87566 0.07037 0.02554 0.05634 1.17430 0.81419 0.72171 0.63550 0.90694 0.86632 0.88184 0.20591 0.08486 0.15822 1.17431 0.81419 0.72268 0.63531 0.87506 0.89151 0.88489 0.14045 0.15042 0.13747 1.17428 0.81416 0.72032 0.65006 0.85825 0.91642 0.88402 0.08340 0.21655 0.15104 1.17425 0.81429 0.72284 0.71901 0.91609 0.89255 0.89650 0.24883 0.19420 0.20068 1.17429 0.81421 0.72183 0.62706 0.86049 0.91766 0.87783 0.05781 0.19281 0.13881 1.17426 0.81429 0.72393 0.71349 0.91378 0.89694 0.89072 0.23458 0.19635 0.18643 1.17430 0.81418 0.72317 0.62712 0.85208 0.92222 0.88248 0.05419 0.18531 0.15178 1.17434 0.81425 0.73188 0.63045 0.83289 0.94447 0.85013 0.05681 0.23839 0.10813 1.17436 0.81421 0.73741 0.63881 0.81063 0.88908 0.92355 0.08176 0.13535 0.20645 1.17446 0.81418 0.75452 0.60867 0.75448 0.88942 0.93455 0.03696 0.11839 0.15360 0.51728 0.29899 0.51675 0.29138 0.51319 0.29386 0.51686 0.28334 0.51829 0.27241 0.51492 0.28549 0.51460 0.29176 0.51279 0.30030 0.51508 0.28703 0.51562 0.27556 0.51585 0.27703 0.51109 0.27395 0.51088 0.27695 0.51210 0.27343 0.51516 0.28052 0.51315 0.29625 0.51092 0.27553 0.51120 0.27684 0.51023 0.28196 0.51304 0.30125 0.51207 0.26649 0.51423 0.26443 0.51300 0.28360 0.50150 0.22109 0.51244 0.24686 0.51331 0.23794 0.51266 0.24685 0.51226 0.27468 0.47589 0.15207 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 S S O O O N 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 H 0.703451 -0.077682 -0.349015 -0.552775 -0.498119 -0.272855 -0.031091 -0.008694 -0.497537 -0.010701 -0.449788 -0.426290 -0.468514 -0.779248 -0.382796 -0.744767 -0.386829 -0.381738 -0.411613 -0.239228 0.183729 0.191870 0.192944 0.199802 0.209305 0.199595 0.193644 0.186909 0.197885 0.208822 0.207127 0.214958 0.212171 0.214470 0.204321 0.190605 0.213553 0.211954 0.207804 0.185709 0.221445 0.221344 0.203405 0.277412 0.240702 0.248749 0.240490 0.213064 0.372042 0.00000 2.41944377e+00 -6.17094739e-01 5.45433101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1496 -1.5685 1.3864 6.4961 -192.0091 -143.3258 -137.6382 4.1490 -6.5641 4.1031 -34.3514 14.3319 20.0195 4.1490 -6.5641 4.1031 710.8436 -6.9496 114.3743 108.9477 -17.7547 72.7233 62.7631 -30.6335 36.6025 -21.7469 -26508.7559 -1309.6698 -1492.5457 53.3811 -1355.6760 159.7796 240.0389 -1080.9521 293.1030 -4271.3155 -4031.2803 -457.7856 253.8512 -351.0187 189.9845 0 -1626.0156736 3.987E-9 4.789E-6 -25.5394091,10.6554108,14.8839983,3.0846737,-4.8802692,3.0505265 C01 [X(C14H29N1O3S2)] 2.4194438 -0.6170947 0.5454331 @ -0.000015171 0.000000320 -0.000001889 0.000009451 -0.000007552 0.000003632 0.000001382 -0.000009975 0.000020064 -0.000004515 0.000003702 -0.000010557 -0.000000418 0.000001749 -0.000005134 -0.000001826 -0.000004398 -0.000012581 0.000014122 0.000002853 -0.000004967 -0.000000087 -0.000003502 0.000000206 -0.000004288 0.000000584 0.000004526 -0.000005645 0.000004820 -0.000005989 -0.000002747 0.000004105 -0.000009527 0.000002192 -0.000002694 0.000005965 -0.000003967 -0.000000512 0.000005894 0.000002535 0.000001617 0.000006828 -0.000002936 -0.000003949 0.000000633 -0.000000797 -0.000003974 -0.000001746 -0.000008098 0.000002554 -0.000004512 0.000007478 -0.000000240 0.000010809 0.000010607 0.000011621 0.000015034 0.000002464 -0.000001587 -0.000005618 -0.000000320 -0.000001954 -0.000004535 -0.000001390 -0.000000536 -0.000000918 0.000000901 0.000001667 -0.000001229 -0.000003901 -0.000004440 0.000004634 0.000002003 0.000001142 -0.000001766 0.000000234 0.000002070 0.000001041 0.000002412 0.000005656 -0.000000934 -0.000001419 0.000004106 -0.000003328 0.000001207 0.000000144 0.000001595 -0.000000918 -0.000000404 -0.000004354 0.000000941 0.000003526 -0.000002513 0.000000744 0.000001679 -0.000002252 0.000000464 0.000000017 -0.000000917 -0.000001006 0.000003005 -0.000001169 0.000000985 0.000002811 0.000000952 -0.000001086 0.000001020 -0.000002557 -0.000000094 0.000001872 0.000000775 -0.000001560 0.000000111 -0.000002064 0.000001137 0.000001883 -0.000003206 0.000004871 -0.000000567 0.000001476 -0.000000484 0.000001140 0.000000098 -0.000001909 0.000000328 -0.000001309 -0.000001190 -0.000002844 0.000000328 -0.000002033 0.000002846 0.000004414 0.000001100 -0.000001580 0.000001312 0.000001212 -0.000002572 -0.000001721 -0.000002342 -0.000003245 -0.000000357 -0.000001663 0.000000516 -0.000001476 0.000003367 -0.000012937 0.000008913 294.2846999999998 AuxInfo=1/0/N:16,14,15,17,13,12,11,18,19,20,9,10,8,7,6,4,5,3,2,1/CRV:17.1,19.1/rA:49SS1OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s9;s8;s10s11;s7;s8;s13;s10;s15;s6s17;s6;s3s19;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s6;s19;s19;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000210288 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C14H29NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2846999999998 0 1 AuxInfo=1/0/N:16,14,15,17,13,12,11,18,19,20,9,10,8,7,6,4,5,3,2,1/CRV:17.1,19.1/rA:49SS1OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s9;s8;s10s11;s7;s8;s13;s10;s15;s6s17;s6;s3s19;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s6;s19;s19;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21092.inp" -scrdir="/scratch/" chk=000210288-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 000210288 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 32 32 16 16 16 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 2 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 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 (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| 0.000537 0.000128 0.086250 0.024223 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.546040e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1769.6461854392 274 620 274 88 88 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 49 49 49 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 0 294.2846999999998 AuxInfo=1/0/N:16,14,15,17,13,12,11,18,19,20,9,10,8,7,6,4,5,3,2,1/CRV:17.1,19.1/rA:49SS1OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s9;s8;s10s11;s7;s8;s13;s10;s15;s6s17;s6;s3s19;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s6;s19;s19;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.125753 0.000000 1.927327 3.317960 0.000000 1.888355 3.329559 2.804474 0.000000 1.621872 3.283631 2.929813 2.774911 0.000000 5.370512 7.027857 3.712379 5.439718 5.700479 0.000000 10.715092 12.533850 9.534067 9.784754 10.895448 6.428050 0.000000 12.166631 14.008818 10.942167 11.299787 12.279001 7.657049 1.564616 0.000000 10.906410 12.585568 9.742333 9.816200 11.283268 6.917828 1.555593 2.537437 0.000000 11.680959 13.237338 10.350708 10.688056 12.187010 7.407574 2.597495 3.015666 1.551260 0.000000 12.872882 14.607434 11.492785 12.074474 13.118674 8.098927 2.571243 1.551666 2.961505 2.571629 0.000000 12.993555 14.611198 11.626872 12.063894 13.404240 8.457718 3.014515 2.566135 2.537213 1.550553 1.546561 0.000000 9.727766 11.534806 8.399319 9.014150 9.914777 5.060717 1.555419 2.606931 2.597630 3.231121 3.211715 3.816618 0.000000 12.397397 14.328075 11.193335 11.680820 12.326966 7.795688 2.603741 1.544587 3.943725 4.479362 2.560586 3.937206 3.102672 0.000000 8.242486 10.034762 6.959748 7.482578 8.504307 3.869455 2.604918 3.997985 3.149938 3.949645 4.643935 4.949050 1.546591 4.514652 0.000000 12.113913 13.518035 10.840899 10.997368 12.773555 8.243763 3.957630 4.431404 2.554113 1.543619 3.938508 2.556189 4.619034 5.945487 5.023564 0.000000 7.404620 9.176271 5.944600 6.974519 7.645259 2.490644 3.972412 5.168368 4.611780 5.164596 5.657146 6.095167 2.570141 5.399465 1.545955 6.222507 0.000000 5.901559 7.649759 4.457362 5.483507 6.261828 1.473258 5.170843 6.517895 5.568040 6.191939 7.055855 7.319668 3.947455 6.820833 2.568104 7.007043 1.542710 0.000000 4.224967 5.690107 2.402756 4.542748 4.813120 1.453069 7.678777 8.981331 8.001412 8.461462 9.394616 9.622506 6.379920 9.201599 5.078505 9.121336 3.836499 2.531597 0.000000 2.856516 4.644791 1.446889 3.187842 3.308147 2.520266 8.251488 9.629162 8.588990 9.274135 10.247671 10.483739 7.100268 9.809702 5.687763 9.902089 4.651621 3.197475 1.585482 0.000000 10.444635 12.335427 9.428988 9.438640 10.511923 6.526364 1.113079 2.170159 2.168240 3.526827 3.505171 3.973329 2.154288 2.828719 2.788793 4.717971 4.183855 5.222004 7.750149 8.115118 0.000000 12.783693 14.632783 11.660824 11.791343 12.886802 8.526068 2.151969 1.113319 2.707226 3.311578 2.154268 2.758528 3.520165 2.157180 4.746805 4.488468 6.050691 7.303723 9.810542 10.358255 2.413325 0.000000 11.612921 13.303558 10.566718 10.406681 11.955095 7.886115 2.179780 2.776460 1.111189 2.169284 3.333616 2.787073 3.532489 4.201328 4.087458 2.766378 5.600885 6.493847 8.943992 9.418825 2.431500 2.475781 0.000000 9.997170 11.627573 8.888903 8.838347 10.449307 6.331564 2.203835 3.512721 1.107499 2.190853 3.987364 3.502191 2.813732 4.787791 2.772505 2.768736 4.231932 4.923872 7.291128 7.799358 2.532509 3.718743 1.774042 0.000000 11.129950 12.643288 9.683661 10.275848 11.677103 6.640152 2.843400 3.402693 2.175508 1.111391 2.828608 2.166733 2.895464 4.672556 3.523144 2.163379 4.492857 5.541690 7.687498 8.632935 3.861695 3.989259 3.082311 2.525607 0.000000 12.450371 14.152291 10.969553 11.793439 12.712113 7.462495 2.858895 2.188315 3.401554 2.876739 1.109288 2.186502 2.917395 2.820268 4.352304 4.299841 5.107206 6.560054 8.770809 9.739600 3.875627 3.080371 4.046199 4.264560 2.685341 0.000000 13.913770 15.669847 12.529062 13.138031 14.111285 9.074586 3.527835 2.185744 3.959249 3.526458 1.108435 2.187742 4.201880 2.753453 5.684713 4.737095 6.641976 8.080966 10.399959 11.264330 4.331076 2.496523 4.142057 5.025178 3.839888 1.775073 0.000000 13.645465 15.282810 12.373394 12.604551 14.033324 9.310206 3.436558 2.849761 2.818209 2.174605 2.180683 1.111245 4.552544 4.239914 5.643435 2.752572 6.919332 8.093722 10.461935 11.224100 4.189893 2.584240 2.609553 3.813466 3.078962 3.097017 2.490581 0.000000 13.592385 15.129558 12.137073 12.726440 14.076682 8.942059 4.016575 3.526501 3.502576 2.191262 2.192558 1.108416 4.581181 4.746868 5.685372 2.802047 6.678866 7.899757 10.069506 11.048482 5.028589 3.779506 3.804844 4.351388 2.489446 2.502498 2.536374 1.780339 0.000000 10.135736 11.841233 8.660422 9.517141 10.430317 5.204647 2.204794 2.885096 2.881275 2.940606 2.914015 3.444606 1.108189 3.472701 2.175186 4.335010 2.824006 4.245820 6.498712 7.431190 3.089217 3.891185 3.911971 3.181911 2.303378 2.316633 3.908528 4.374490 3.983466 0.000000 9.872136 11.757667 8.566414 9.291124 9.894099 5.114546 2.179904 2.792549 3.537996 4.194512 3.554654 4.506786 1.108519 2.684248 2.162886 5.647518 2.731411 4.185374 6.521805 7.198980 2.488733 3.760622 4.342063 3.833412 3.874533 3.180821 4.365468 5.211382 5.255026 1.771551 0.000000 13.491679 15.429223 12.287629 12.776089 13.392762 8.860668 3.550828 2.193774 4.721282 5.099142 2.850924 4.252285 4.164839 1.106152 5.607507 6.497234 6.477084 7.915984 10.276306 10.900241 3.771867 2.449094 4.819299 5.661834 5.384180 3.244486 2.592984 4.395278 4.955896 4.413524 3.755714 0.000000 11.988472 13.980269 10.917385 11.242034 11.807888 7.675224 2.798767 2.204578 4.233909 5.085466 3.529689 4.762697 3.306726 1.106927 4.477930 6.506479 5.369808 6.678571 9.064860 9.505622 2.578324 2.560671 4.404560 4.929899 5.316879 3.813426 3.797630 4.971112 5.670394 3.964989 2.752597 1.787781 0.000000 12.071906 13.980728 10.768269 11.509832 11.998752 7.236354 2.976274 2.208373 4.373499 4.736759 2.797104 4.265404 2.903002 1.106180 4.330497 6.268655 4.928455 6.420160 8.671844 9.387976 3.360907 3.094865 4.861764 5.125952 4.670086 2.604939 3.042003 4.802390 4.923448 3.082240 2.256782 1.780810 1.788745 0.000000 8.227305 9.887186 6.933735 7.340203 8.684232 4.144525 2.903892 4.369454 2.859831 3.509676 4.816869 4.768977 2.191186 5.186068 1.108150 4.313317 2.173395 2.779035 5.149564 5.799045 3.216923 5.014258 3.822599 2.201842 3.066104 4.587134 5.913982 5.446171 5.437754 2.510176 3.087181 6.237923 5.253203 5.092837 0.000000 7.979829 9.865707 6.917100 7.089865 8.114598 4.171268 2.788000 4.233415 3.402284 4.533592 5.178073 5.513510 2.181323 4.650487 1.110492 5.542394 2.184923 2.807367 5.305515 5.605776 2.512967 4.809519 4.120806 2.941995 4.330800 5.061993 6.175686 6.043924 6.373625 3.090807 2.552586 5.744181 4.356374 4.634840 1.776695 0.000000 12.776333 14.096585 11.413452 11.735477 13.502281 8.777504 4.789287 5.073937 3.524548 2.202103 4.264647 2.804463 5.304385 6.541277 5.781741 1.106378 6.833589 7.644000 9.625799 10.527557 5.654000 5.193023 3.784856 3.792027 2.520709 4.509952 4.935751 3.083288 2.594899 4.816986 6.299858 7.007244 7.225951 6.772527 5.068792 6.423960 0.000000 11.306021 12.631939 10.080632 10.142626 12.049104 7.756231 4.274379 5.070000 2.813927 2.203689 4.766450 3.526647 4.753687 6.549239 4.806391 1.106434 5.948911 6.509702 8.501770 9.227138 4.920564 5.184313 3.130232 2.571207 2.518122 5.011726 5.665389 3.783318 3.811556 4.542652 5.845523 7.222526 6.996140 6.822884 3.919444 5.288874 1.788798 0.000000 12.762528 14.195639 11.595829 11.537054 13.380968 9.082567 4.266767 4.596291 2.816349 2.194359 4.246503 2.829422 5.222285 6.140294 5.676617 1.107516 7.001698 7.775893 9.967720 10.640017 4.869213 4.378566 2.569063 3.123200 3.093837 4.843607 4.909736 2.567430 3.189529 5.096335 6.201928 6.588850 6.640223 6.637427 5.021159 6.029297 1.787458 1.787486 0.000000 7.636680 9.504410 6.247219 7.349492 7.653057 2.735545 4.219974 5.228744 5.167044 5.805287 5.844992 6.535071 2.801857 5.135212 2.180046 7.007612 1.110883 2.181026 4.174813 4.871094 4.309125 6.143477 6.095695 4.938787 5.190103 5.270446 6.730212 7.340341 7.156125 3.177656 2.501257 6.185021 4.997484 4.564647 3.089945 2.530559 7.630986 6.844156 7.732902 0.000000 7.915405 9.546824 6.285388 7.613548 8.273738 2.712891 4.295624 5.332214 4.828405 5.043643 5.516832 5.912862 2.806526 5.615196 2.189092 6.082349 1.107061 2.168348 3.993276 5.112325 4.755560 6.299548 5.899792 4.543225 4.189188 4.802832 6.478475 6.850357 6.327520 2.607720 3.038626 6.634993 5.789212 5.016719 2.540956 3.103972 6.529257 5.854728 6.976095 1.779342 0.000000 5.905724 7.473065 4.432514 5.327159 6.531274 2.093667 5.345618 6.762832 5.428967 5.928194 7.171879 7.201716 4.252499 7.291240 2.822375 6.525443 2.182531 1.107729 2.673721 3.413876 5.489352 7.495661 6.354077 4.653447 5.263019 6.712640 8.243075 7.964776 7.719664 4.425432 4.738055 8.381102 7.236208 6.959506 2.577068 3.170917 7.121589 5.897646 7.324697 3.098335 2.511667 0.000000 5.532703 7.427825 4.397305 4.920777 5.735158 2.164103 5.240579 6.647050 5.678155 6.545999 7.400521 7.685588 4.219857 6.904932 2.770074 7.347287 2.176934 1.116746 2.973768 3.060833 5.054704 7.322652 6.476821 4.977674 6.056927 7.038118 8.418722 8.348143 8.383136 4.765504 4.395374 8.007901 6.592462 6.629165 3.065493 2.545986 8.102539 6.828584 7.994663 2.546166 3.087357 1.783240 0.000000 5.707529 7.444596 4.160672 5.947702 5.769733 1.025712 6.606003 7.718642 7.303799 7.842232 8.222911 8.758888 5.190241 7.651990 4.174393 8.816662 2.713939 2.115990 2.111158 2.911060 6.654902 8.621665 8.260694 6.827178 7.087735 7.552881 9.133648 9.617324 9.266192 5.380901 5.021512 8.685799 7.478538 7.020285 4.678349 4.410832 9.361451 8.424284 9.635903 2.526974 2.982343 2.988603 2.586700 0.000000 4.432696 5.650657 2.602502 4.531704 5.331035 2.101019 7.708434 9.059595 7.818627 8.169278 9.368139 9.421520 6.481563 9.455746 5.141403 8.663064 4.069425 2.749139 1.103207 2.193690 7.857486 9.857268 8.760754 7.037849 7.383461 8.767519 10.408398 10.254815 9.810973 6.512840 6.799927 10.534364 9.395117 8.975005 4.974914 5.456403 9.115781 7.960761 9.530070 4.657864 4.102892 2.424409 3.297753 2.992418 0.000000 4.469231 5.714797 2.614635 5.180656 5.000056 2.105589 8.495848 9.715748 8.883760 9.251474 10.052979 10.344255 7.113620 9.846593 5.927511 9.947039 4.556758 3.448277 1.102662 2.197047 8.619445 10.602186 9.863674 8.232079 8.408992 9.344036 11.019845 11.236576 10.725195 7.139067 7.168685 10.893629 9.746548 9.222652 6.055463 6.228174 10.379990 9.363296 10.839530 4.760752 4.547240 3.653817 3.964414 2.409546 1.789627 0.000000 3.061968 4.949143 2.114740 2.700469 3.535193 2.781266 7.670769 9.114466 7.923109 8.715032 9.814780 9.977380 6.668132 9.386240 5.181296 9.283041 4.406692 2.908251 2.214356 1.106695 7.454679 9.758177 8.679194 7.074246 8.175541 9.412391 10.853872 10.641058 10.607013 7.103612 6.853509 10.487168 9.036745 9.079851 5.221593 4.959697 9.981580 8.575287 9.947144 4.729680 5.025487 3.019534 2.487088 3.298705 2.528064 3.107381 0.000000 3.105827 5.014509 2.122320 3.694138 2.993821 2.790553 8.480832 9.784518 8.998237 9.759002 10.488301 10.873667 7.300849 9.793763 5.980613 10.515757 4.874377 3.592082 2.216141 1.108612 8.272793 10.528962 9.814393 8.286832 9.133435 9.967854 11.458556 11.611825 11.478323 7.698274 7.232909 10.861487 9.414738 9.336527 6.281108 5.816694 11.171937 9.916269 11.233031 4.840165 5.407241 4.092607 3.337575 2.778172 3.107035 2.531198 1.819230 0.000000 2.359940 3.785018 3.600388 1.003005 2.703481 6.061487 10.076786 11.576707 10.160727 11.141797 12.455782 12.488752 9.388806 11.902267 7.883614 11.480702 7.460119 6.031546 5.291672 3.831432 9.626694 12.011891 10.678880 9.198857 10.801045 12.231504 13.500353 12.973281 13.212500 9.983974 9.612259 12.981857 11.379485 11.784548 7.810987 7.364215 12.277843 10.649981 11.952054 7.747391 8.195246 5.979169 5.322885 6.468465 5.394714 5.933288 3.286243 4.116111 0.000000 C14H29NO3S2 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 0 294.2846999999998 AuxInfo=1/0/N:16,14,15,17,13,12,11,18,19,20,9,10,8,7,6,4,5,3,2,1/CRV:17.1,19.1/rA:49SS1OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s9;s8;s10s11;s7;s8;s13;s10;s15;s6s17;s6;s3s19;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s6;s19;s19;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6236561 0.0554135 0.0538556 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= 17391 NPrTT= 83941 LenC2= 12768 LenP2D= 38522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.40D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 251 251 251 252 252 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1625.18826998002 -1625.14838171298 0.039888267042 -1596.11347338125 29.034908331727 -1596.11370141377 -0.000228032520 -1468.31085390197 127.802847511797 -1513.25308545423 -44.942231552263 -1539.83813706651 -26.585051612277 -1619.79386869551 -79.955731629002 -1581.57464484763 38.219223847880 -1624.36127057694 -42.786625729310 -1619.26528808834 5.095982488608 -1625.90240523071 -6.637117142373 -1625.64040961903 0.261995611678 -1625.73660027223 -0.096190653199 -1625.96498040593 -0.228380133700 -1626.00622681135 -0.041246405417 -1626.01184608599 -0.005619274642 -1626.01453837793 -0.002692291941 -1626.01533619824 -0.000797820312 -1626.01553070442 -0.000194506176 -1626.01554174404 -0.000011039627 -1626.01554413179 -0.000002387746 -1626.01554558126 -0.000001449469 -1626.01554562603 -0.000000044768 -1626.01554563335 -0.000000007327 -1626.01554563369 -0.000000000338 -1626.01554563383 -0.000000000143 -1626.01554563388 -0.000000000042 -1626.01554563 28 1.619552875089e+03 -7.364478642488e+03 2.349264036326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134360. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 6.26D+03 7.50D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.44D+03 7.82D+00. 147 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.43D+01 5.71D-01. 147 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 2.23D-02 3.28D-02. 65 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 8.39D-06 2.83D-04. 7 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.86D-10 1.41D-06. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 3.70D-14 3.66D-08. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 663 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.009 55.792 205.908 35.418 2.276 188.293 1310.810 297.209 468.225 201.258 28.920 441.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4451.400S 2017-11-11T06:00:03.000+01:00 -88.29712 -88.09369 -18.80894 -18.80301 -18.79821 -14.02201 -9.96150 -9.95234 -9.94235 -9.90699 -9.90066 -9.89802 -9.89747 -9.89696 -9.89206 -9.88665 -9.88653 -9.88588 -9.88144 -9.88014 -7.88750 -7.69230 -5.90691 -5.90624 -5.90481 -5.72189 -5.70453 -5.70312 -0.98292 -0.92756 -0.91218 -0.85532 -0.76220 -0.73451 -0.72779 -0.70336 -0.68835 -0.66344 -0.63808 -0.62715 -0.59222 -0.58243 -0.57170 -0.56285 -0.54512 -0.52735 -0.50839 -0.47794 -0.47367 -0.46779 -0.45844 -0.44009 -0.42520 -0.42176 -0.41594 -0.41173 -0.40422 -0.39130 -0.38743 -0.38550 -0.37913 -0.37040 -0.36578 -0.35605 -0.35113 -0.34366 -0.33882 -0.33355 -0.33189 -0.32274 -0.31810 -0.31488 -0.31116 -0.30404 -0.29456 -0.28728 -0.28399 -0.27601 -0.27316 -0.27203 -0.26773 -0.26082 -0.25143 -0.24856 -0.24608 -0.22837 -0.22165 -0.20032 -0.16407 -0.11298 -0.07451 -0.01575 0.03545 0.04758 0.06522 0.07282 0.07753 0.08168 0.08593 0.08980 0.09724 0.10305 0.10739 0.11451 0.12054 0.12355 0.13054 0.13480 0.13676 0.13998 0.14612 0.14745 0.15313 0.16024 0.16224 0.16487 0.17115 0.17399 0.17685 0.18129 0.18681 0.18863 0.18965 0.19440 0.19837 0.20087 0.20475 0.20916 0.21278 0.22235 0.22618 0.23447 0.23866 0.24461 0.24657 0.25126 0.25433 0.26474 0.27816 0.28334 0.28955 0.29382 0.30471 0.30896 0.31696 0.32149 0.32325 0.33605 0.33720 0.34475 0.34855 0.35689 0.35991 0.36846 0.37457 0.38476 0.39545 0.40195 0.41048 0.42194 0.43425 0.44251 0.44684 0.44896 0.45984 0.46501 0.46856 0.47520 0.48240 0.49267 0.50733 0.50945 0.51249 0.52487 0.53409 0.53841 0.55000 0.56160 0.56746 0.57505 0.59195 0.60335 0.61175 0.62327 0.63846 0.65119 0.67093 0.67446 0.68990 0.72373 0.73582 0.76201 0.76497 0.77152 0.80736 0.82761 0.83169 0.84823 0.85110 0.87244 0.88028 0.89850 0.89942 0.92132 0.93689 0.93967 0.94761 0.95320 0.96728 0.97857 0.99454 1.00262 1.01022 1.02335 1.03741 1.04322 1.05724 1.07180 1.07550 1.07909 1.08159 1.08807 1.09861 1.12356 1.14505 1.16754 1.17248 1.17473 1.18790 1.19409 1.20268 1.22396 1.22895 1.25344 1.26068 1.26399 1.29390 1.32041 1.32376 1.41350 1.43442 1.44609 1.45828 1.48628 1.53907 1.66246 4.97325 4.98958 5.02206 5.09701 5.10176 5.24030 7.09957 7.25200 22.45406 22.48016 22.51732 22.56858 22.58234 22.59390 22.62621 22.64118 22.66380 22.66988 22.68436 22.69227 22.70731 22.71108 31.45771 41.33595 41.38437 41.48212 191.28631 191.46558 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 S S O O O N 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 H 0.703632 -0.077680 -0.349108 -0.552877 -0.498217 -0.272823 -0.030844 -0.008441 -0.498300 -0.009905 -0.450075 -0.426498 -0.468345 -0.779302 -0.382860 -0.744945 -0.386743 -0.381919 -0.411514 -0.239059 0.183729 0.191781 0.193014 0.199929 0.209181 0.199688 0.193701 0.186926 0.197877 0.208764 0.207054 0.214961 0.212187 0.214466 0.204336 0.190604 0.213561 0.211974 0.207811 0.185690 0.221430 0.221380 0.203436 0.277413 0.240689 0.248720 0.240439 0.213039 0.372041 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 S S O O O N C C C C C C C C C C C C C C 0.703632 -0.077680 -0.349108 -0.180835 -0.498217 0.004589 0.152885 0.183340 -0.105356 0.199276 -0.056686 -0.041695 -0.052527 -0.137688 0.012080 -0.111599 0.020377 0.042898 0.077895 0.214419 0.00000 -2.47138309e+00 -6.23331810e-01 1.96215032e-01 4.44009115e+02 5.57924323e+01 2.05907532e+02 3.54182141e+01 2.27587205e+00 1.88292547e+02 -13.6973 -10.0014 -8.9633 -3.5927 -0.0015 0.0012 0.0017 4.0658 14.0871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7535 -6.3840 12.9857 25.4002 36.6468 45.0726 58.4675 69.1731 88.4320 96.6900 100.1385 105.2585 116.0583 142.7756 162.7627 169.1387 185.2636 198.4086 212.3880 213.6542 223.9579 245.7018 255.1817 262.7143 276.1557 299.9515 311.3171 335.7216 344.1326 365.8522 396.6751 417.6394 431.9562 449.5487 471.1853 489.6918 533.5974 539.4507 541.4262 560.7052 609.1973 731.1602 739.9641 783.8264 795.5541 810.7021 834.7153 844.8156 869.0786 881.0199 905.5701 919.0337 935.3067 945.1759 952.4867 976.0539 996.6961 999.3870 1019.1109 1033.7421 1036.4016 1047.8714 1051.4025 1061.4366 1076.8277 1081.9298 1099.1122 1102.8376 1112.6496 1150.3943 1152.3031 1166.7585 1179.7616 1197.6632 1206.4815 1232.1215 1235.9936 1245.5835 1254.1162 1274.0470 1276.4941 1284.0199 1294.9976 1301.9143 1305.4891 1307.8417 1311.8458 1317.6063 1327.0229 1332.7373 1336.9486 1345.4027 1349.7170 1363.2485 1364.2288 1367.1033 1384.7345 1386.6564 1455.7815 1457.8224 1458.6778 1462.9202 1464.7489 1468.2724 1472.1933 1473.7269 1474.1578 1477.1417 1479.1981 1482.3113 1484.3954 1488.9825 2886.6320 2929.4863 2940.0023 2947.4649 2954.3581 2957.4993 2961.3182 2962.6815 2964.8828 2966.2509 2968.9590 2971.7282 2972.8569 3001.8978 3008.2022 3013.3158 3020.7656 3024.4416 3028.2109 3029.4743 3044.1815 3048.8272 3058.7058 3060.5687 3062.6058 3062.9330 3103.7923 3461.2919 3492.1646 5.5144 7.3719 5.6692 4.7425 2.2616 3.5172 5.7513 3.5707 2.1329 2.5448 2.5620 2.4530 2.5086 3.9187 2.8641 4.8268 2.6649 1.6341 2.5313 1.8383 1.4129 1.7057 4.3698 2.4786 5.1418 2.7976 4.4512 2.3426 3.4144 3.5762 2.7292 2.6358 1.9774 7.9998 7.3203 2.5534 2.3817 5.6268 2.6207 2.4615 2.2661 1.1857 2.4308 1.2923 1.7965 1.1764 1.8193 1.7473 7.0330 8.0419 1.5507 1.3308 1.8637 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