Gaussian 09 GINC-KIMIK2020 CBGUSER 000294427 EM64L-G09RevD.01 17-Apr-2018 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 276.2892999999998 0 1 AuxInfo=1/0/N:18,19,15,16,13,14,11,12,9,10,17,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/rA:47SSOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20293.inp" -scrdir="/scratch/" chk=000294427.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 000294427 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 5 17 6 17 7 18 8 19 7 9 20 8 10 21 11 22 12 23 13 24 25 14 26 27 15 28 29 16 30 31 15 32 33 16 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.8329 1.8159 1.8338 1.806 1.4496 1.4383 1.4521 1.4384 1.5381 1.5252 1.115 1.537 1.5254 1.1135 1.5359 1.1121 1.5367 1.1146 1.5342 1.109 1.11 1.536 1.1124 1.105 1.5316 1.1043 1.1102 1.533 1.1067 1.1064 1.5343 1.1055 1.1089 1.5345 1.1057 1.1058 1.1067 1.1064 1.1046 1.1098 1.1062 1.1021 1.0929 1.093 1.0979 1.0928 1.0945 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 8 1 1 1 7 7 9 2 2 2 8 8 10 3 3 3 5 5 11 4 4 4 6 6 12 5 5 5 13 13 24 6 6 6 14 14 26 7 7 7 15 15 28 8 8 8 16 16 30 9 9 9 15 15 32 10 10 10 16 16 34 11 11 11 13 13 36 12 12 12 14 14 38 1 1 1 2 2 40 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 17 17 18 19 7 9 20 9 20 20 8 10 21 10 21 21 5 11 22 11 22 22 6 12 23 12 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 2 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 102.4956 102.9126 114.878 114.6423 103.9652 112.7891 107.8709 112.4145 109.3253 110.2042 101.7833 109.3078 110.9937 113.702 109.8393 110.8895 101.7064 109.9118 109.5285 113.9733 110.4322 110.8812 102.1903 111.0457 109.2668 113.2257 110.8121 110.0293 112.8934 110.2073 108.951 109.6671 109.3913 105.4562 110.7216 109.8205 110.5423 109.0342 110.3808 106.2307 111.0382 110.1025 109.0822 110.4664 110.3011 105.7078 112.346 109.0636 109.3296 110.0084 109.5886 106.3207 111.2157 109.8654 109.6759 110.1437 109.5969 106.2177 110.2313 110.3289 109.7891 110.2515 110.0104 106.1523 110.8897 110.1091 109.7469 110.0631 109.9062 106.0107 111.2211 110.1067 108.9567 110.3703 109.4638 106.6006 106.1432 110.8308 111.9877 107.4108 112.3877 108.0093 110.7669 110.8698 102.2915 111.4028 110.4896 110.6817 110.6651 110.6466 102.4678 111.4936 110.7913 110.4396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 5 5 5 17 17 17 6 6 6 18 18 18 7 7 7 19 19 19 8 8 8 1 1 1 9 9 9 20 20 20 1 1 1 7 7 7 20 20 20 2 2 2 10 10 10 21 21 21 2 2 2 8 8 8 21 21 21 3 3 3 5 5 5 22 22 22 4 4 4 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 17 17 17 6 6 6 17 17 17 7 7 7 18 18 18 8 8 8 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 9 20 2 40 41 8 10 21 1 40 41 5 11 22 42 43 44 6 12 23 45 46 47 3 11 22 3 11 22 3 11 22 13 24 25 13 24 25 13 24 25 4 12 23 4 12 23 4 12 23 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 -176.4414 61.508 -60.4344 -165.8337 77.844 -42.8444 -149.6519 89.8047 -32.8191 72.8516 -168.5445 -49.8851 162.6539 -76.2564 45.7969 65.25 -58.962 -176.9904 154.2802 -84.6949 36.8556 63.9147 -60.1819 -177.9255 44.0467 -74.1684 160.2455 166.3452 48.1301 -77.456 -70.9339 170.8511 45.2649 68.0625 -54.9432 -170.1978 -49.0959 -172.1016 72.6438 -171.3205 65.6738 -49.5808 -45.3776 -164.8827 70.9344 72.0389 -47.4662 -171.6491 -163.0448 77.4501 -46.7328 165.5411 45.0773 -71.8168 52.5791 -67.8847 175.2211 -71.7728 167.7633 50.8692 -165.0448 72.2915 -43.282 -51.6389 -174.3025 70.124 73.7097 -48.954 -164.5275 -66.7508 171.0098 55.1419 47.5372 -74.7022 169.4299 172.1458 49.9064 -65.9614 54.3151 176.5265 -67.0777 177.6208 -60.1678 56.228 -67.1759 55.0355 171.4313 -58.0914 63.9104 -179.4362 62.8395 -175.1586 -58.5052 179.1726 -58.8255 57.8279 55.9169 -66.1402 177.5321 178.37 56.3129 -60.0149 -65.1314 172.8116 56.4838 -53.7652 -176.4345 66.9866 67.9371 -54.7323 -171.3111 -175.5104 61.8202 -54.7586 -57.5628 64.5211 -179.0844 -179.6129 -57.529 58.8655 63.8761 -174.04 -57.6455 59.1542 -178.3285 -61.2989 -62.8935 59.6238 176.6535 -179.6329 -57.1156 59.914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 76726 LenC2= 13907 LenP2D= 41838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.81D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00469 0.00513 0.00526 0.00568 0.00581 0.00660 0.00714 0.00985 0.01021 0.01110 0.01179 0.01245 0.01764 0.01925 0.01986 0.02020 0.02168 0.03806 0.03903 0.04000 0.04008 0.04127 0.04341 0.04371 0.04437 0.04642 0.04707 0.04812 0.04838 0.04850 0.04866 0.05448 0.05559 0.05627 0.05702 0.05858 0.05913 0.06326 0.06421 0.07053 0.07273 0.07331 0.07541 0.07856 0.07952 0.07998 0.08049 0.08109 0.08130 0.08153 0.08223 0.08275 0.08419 0.08717 0.09033 0.09578 0.09744 0.09851 0.09885 0.10532 0.10542 0.11995 0.12049 0.12134 0.12832 0.13007 0.14211 0.15061 0.15250 0.15938 0.15998 0.16002 0.16006 0.16019 0.16087 0.17064 0.17472 0.17535 0.19386 0.20262 0.21189 0.21216 0.21833 0.23683 0.24263 0.25001 0.25409 0.26009 0.27387 0.27419 0.27637 0.27819 0.28115 0.28195 0.28427 0.28929 0.29016 0.29221 0.29559 0.30537 0.32071 0.32122 0.32188 0.32370 0.32435 0.32530 0.32610 0.32624 0.32687 0.32744 0.32802 0.32941 0.32974 0.32998 0.33015 0.33052 0.33087 0.33094 0.33124 0.33154 0.33192 0.33277 0.33506 0.33923 0.33983 0.34246 0.34394 0.34475 0.34498 0.37943 0.38364 0.39607 0.39849 0.40842 RFO step: Lambda=-2.78087156D-07. 1 2 3 0.00187611 0.00000228 0.00000000 0.00000115 0.00000008 0.00000008 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 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 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 3.63674 3.58862 3.60105 3.54524 2.77202 2.76276 2.79339 2.75965 2.91286 2.92293 2.08736 2.90528 2.91223 2.09594 2.92065 2.11758 2.93008 2.10192 2.92338 2.09201 2.10050 2.93120 2.08881 2.09239 2.93148 2.09057 2.09232 2.92307 2.09677 2.09263 2.92514 2.09152 2.09407 2.92376 2.09990 2.09178 2.09839 2.09117 2.09193 2.09259 2.07949 2.08314 2.09575 2.10215 2.08173 2.09857 2.09862 2.08197 1.72526 1.71515 1.98459 1.98390 1.92980 1.93755 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1.92535 1.86527 1.94623 1.90572 1.91557 1.90826 1.92403 1.86202 1.93959 1.91892 1.89882 1.92842 1.90214 1.87447 1.98581 1.90804 1.88479 1.84393 1.92182 1.91907 1.96193 1.94640 1.84555 1.89909 1.90174 1.90771 1.96098 1.94132 1.84954 1.90040 1.90275 1.90757 -2.60202 1.54737 -0.56208 -2.45654 1.77011 -0.31750 -2.61833 1.48542 -0.61238 1.14971 -3.04031 -0.96885 2.89816 -1.20675 0.89457 1.21839 -0.91988 -2.99172 2.78688 -1.39210 0.73315 1.15091 -0.98465 -3.05600 1.06884 -1.13700 3.09700 -3.06940 1.00795 -1.04124 -0.93371 -3.13955 1.09444 1.16633 -0.97932 -3.00849 -0.97429 -3.11994 1.13408 -3.07686 1.06067 -0.96849 -1.03784 3.13001 1.01227 1.14437 -0.97097 -3.08871 -2.99960 1.16824 -0.94949 3.13561 1.03461 -1.01429 0.98943 -1.11157 3.12272 -1.12012 3.06206 1.01317 3.13733 1.02176 -1.03113 -1.00530 -3.12087 1.10943 1.02901 -1.08656 -3.13944 -1.10917 3.06061 1.03691 0.95326 -1.16015 3.09934 3.06136 0.94796 -1.07574 0.95211 3.08997 -1.14849 3.09000 -1.05533 0.98940 -1.14611 0.99175 3.03648 -0.98151 1.12770 -3.11205 1.10839 -3.06559 -1.02215 -3.11106 -1.00186 1.04158 0.96538 -1.14524 3.10261 3.08653 0.97591 -1.05943 -1.13457 3.03798 1.00265 -0.96555 -3.10617 1.12876 1.13064 -1.00998 -3.05823 -3.10115 1.04141 -1.00684 -0.94607 1.16307 -3.07843 -3.08051 -0.97137 1.07032 1.14715 -3.02690 -0.98520 0.97638 3.11150 -1.11595 -1.13461 1.00051 3.05624 3.10124 -1.04682 1.00890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000021 0.007579 0.001877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.021252e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 5 17 6 17 7 18 8 19 7 9 20 8 10 21 11 22 12 23 13 24 25 14 26 27 15 28 29 16 30 31 15 32 33 16 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.9245 1.899 1.9056 1.8761 1.4669 1.462 1.4782 1.4603 1.5414 1.5468 1.1046 1.5374 1.5411 1.1091 1.5455 1.1206 1.5505 1.1123 1.547 1.107 1.1115 1.5511 1.1054 1.1072 1.5513 1.1063 1.1072 1.5468 1.1096 1.1074 1.5479 1.1068 1.1081 1.5472 1.1112 1.1069 1.1104 1.1066 1.107 1.1074 1.1004 1.1024 1.109 1.1124 1.1016 1.1105 1.1105 1.1017 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 7 8 1 1 1 7 7 9 2 2 2 8 8 10 3 3 3 5 5 11 4 4 4 6 6 12 5 5 5 13 13 24 6 6 6 14 14 26 7 7 7 15 15 28 8 8 8 16 16 30 9 9 9 15 15 32 10 10 10 16 16 34 11 11 11 13 13 36 12 12 12 14 14 38 1 1 1 2 2 40 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 17 17 18 19 7 9 20 9 20 20 8 10 21 10 21 21 5 11 22 11 22 22 6 12 23 12 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 2 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 98.8502 98.2711 113.7086 113.6692 110.5692 111.0133 105.0665 109.885 108.5181 111.6776 108.7392 112.4647 104.1338 112.1824 107.9831 110.9396 107.6947 114.3723 108.5361 111.704 106.397 107.8078 106.4612 111.4707 108.9132 110.4871 109.2403 110.1727 111.7235 109.7315 108.4833 110.5263 109.491 106.737 110.4042 108.6679 110.0921 109.7217 110.4619 107.4256 110.0232 110.2862 108.9812 109.7452 110.3906 107.3741 111.6432 108.2128 109.6062 109.909 110.6556 106.6593 111.4157 109.8993 108.5432 110.2396 109.2593 107.3787 110.7941 109.5958 109.7508 109.4283 110.3128 106.8754 111.522 109.1843 109.7459 109.3372 110.2393 106.6852 111.1273 109.955 108.7889 110.4859 108.9862 107.4011 113.8054 109.3181 108.0007 105.6159 110.1177 109.9489 112.4104 111.518 105.7402 108.8083 108.9648 109.306 112.3537 111.227 105.9726 108.8836 109.0198 109.3002 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 5 5 5 17 17 17 6 6 6 18 18 18 7 7 7 19 19 19 8 8 8 1 1 1 9 9 9 20 20 20 1 1 1 7 7 7 20 20 20 2 2 2 10 10 10 21 21 21 2 2 2 8 8 8 21 21 21 3 3 3 5 5 5 22 22 22 4 4 4 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 5 5 17 17 17 6 6 6 17 17 17 7 7 7 18 18 18 8 8 8 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 9 20 2 40 41 8 10 21 1 40 41 5 11 22 42 43 44 6 12 23 45 46 47 3 11 22 3 11 22 3 11 22 13 24 25 13 24 25 13 24 25 4 12 23 4 12 23 4 12 23 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 -149.1337 88.6359 -32.2407 -140.6406 101.5571 -18.0501 -150.0403 85.0905 -35.1033 65.8088 -174.2746 -55.6114 166.1304 -69.0712 51.3277 69.797 -52.7139 -171.4223 159.5925 -79.851 41.9169 65.8607 -56.4927 -175.1774 61.3041 -65.0799 177.5176 -175.8065 57.8094 -59.5931 -53.4353 -179.8194 62.7782 66.775 -56.1738 -172.4357 -55.8522 -178.801 64.937 -176.331 60.7202 -55.5418 -59.4967 179.3159 57.9622 65.5384 -55.649 -177.0027 -171.9058 66.9068 -54.4469 179.6634 59.2848 -58.113 56.7054 -63.6732 178.929 -64.1593 175.4621 58.0643 179.7067 58.5047 -59.1281 -57.6461 -178.8482 63.5191 58.9035 -62.2985 -179.9313 -63.5447 175.3751 59.4256 54.6203 -66.46 177.5906 175.4198 54.3396 -61.6099 54.5429 177.0343 -65.8063 177.0383 -60.4703 56.6892 -65.6576 56.8338 173.9932 -56.2516 64.6034 -178.3174 63.4931 -175.6519 -58.5727 -178.2576 -57.4026 59.6766 55.3227 -65.6133 177.7791 176.848 55.912 -60.6956 -64.9946 174.0694 57.4618 -55.3215 -177.9685 64.6706 64.7671 -57.88 -175.2408 -177.6919 59.6611 -57.6998 -54.1888 66.6579 -176.3614 -176.4843 -55.6375 61.3431 65.7381 -173.4152 -56.4345 55.9525 178.2925 -63.9223 -65.0016 57.3384 175.1236 177.6891 -59.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2892999999998 AuxInfo=1/0/N:18,19,15,16,13,14,11,12,9,10,17,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/rA:47SSOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.895280 0.000000 2.592839 5.385095 0.000000 5.014346 2.564673 7.329023 0.000000 1.832883 4.427235 2.317738 6.680758 0.000000 3.435233 1.833791 5.903068 2.326685 4.804774 0.000000 2.661954 5.536774 1.449592 7.561774 1.538121 5.768616 0.000000 4.351707 2.622268 6.585588 1.452087 5.941449 1.536995 6.680251 0.000000 2.801984 4.798721 3.703856 6.922027 1.525152 4.760212 2.545758 6.081103 0.000000 4.557235 2.745804 7.083353 2.962871 5.603847 1.525403 6.740026 2.564006 5.200786 0.000000 3.248793 5.918975 2.444727 7.562288 2.577671 5.687641 1.535865 6.454274 2.973887 6.668242 0.000000 5.590220 4.055723 7.723275 2.464257 7.018609 2.566426 7.671624 1.536675 6.928282 2.979047 7.189495 0.000000 3.329942 5.204218 4.167913 6.890399 2.549624 4.631851 2.953566 5.798920 1.534248 5.086763 2.524966 6.361072 0.000000 5.673039 4.126891 8.054872 3.604501 6.644737 2.518797 7.617308 2.967478 6.074458 1.536032 7.258815 2.531347 5.600913 0.000000 3.906678 6.242929 3.784027 7.842721 2.978687 5.714623 2.528547 6.660672 2.532100 6.389314 1.531585 7.190216 1.534254 6.810704 0.000000 6.313173 4.504611 8.636066 3.050377 7.558390 2.954727 8.403176 2.550044 7.208638 2.518780 7.972458 1.532995 6.678838 1.534496 7.722354 0.000000 1.815898 1.805970 4.239892 4.328286 2.845559 2.846831 4.171072 4.054941 3.267218 3.559622 4.843570 5.366917 4.064507 4.962832 5.119804 5.738449 0.000000 3.994515 6.710377 1.438315 8.509938 3.650253 7.210672 2.433990 7.749029 4.941895 8.449451 3.088263 8.837391 5.271544 9.355152 4.536939 9.854637 5.653210 0.000000 5.832059 3.601822 7.886926 1.438448 7.610059 3.626703 8.336584 2.433004 8.043573 4.393452 8.331574 3.193543 8.003589 4.889048 8.799143 4.033271 5.361982 8.923991 0.000000 2.420114 4.728610 2.644151 7.163494 1.114994 5.439109 2.178099 6.612156 2.178054 6.159014 3.521195 7.798162 3.507438 7.341511 3.951107 8.282578 3.001158 3.863584 8.066843 0.000000 2.915655 2.462913 5.211469 3.300163 4.108210 1.113546 4.931461 2.182672 3.986365 2.185903 4.683640 2.967064 3.643585 2.879625 4.649783 3.489907 2.837902 6.494650 4.463881 4.905905 0.000000 3.653677 6.492715 2.101360 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7.551281 2.386439 9.420505 5.980089 4.866145 9.827481 8.257827 3.087721 4.127528 9.532382 11.117650 6.340372 6.006608 8.811609 10.095692 4.408612 5.348303 11.139590 11.414160 6.335745 6.294169 1.806342 0.000000 5.019139 7.804864 2.055420 10.562158 4.457233 8.467274 3.357071 9.587106 5.795688 9.177707 4.108009 10.390448 6.283408 9.996314 5.538032 10.978686 6.085251 1.101606 11.523557 4.420747 7.695495 3.593859 9.269056 6.622946 5.924013 9.955521 8.557862 3.846495 4.344373 9.839101 11.271108 7.292882 6.537355 9.408395 10.648662 5.676841 6.232163 11.635664 11.688596 5.815699 6.291495 1.799317 1.805900 0.000000 7.210294 5.019435 10.339984 2.144623 8.512853 4.248745 9.734864 2.807431 8.139546 4.817742 9.590195 2.959709 7.974716 4.920214 9.256662 3.733414 6.720840 11.717051 1.110516 8.921521 4.959796 10.517617 2.967444 7.354701 9.075875 4.535621 5.892540 10.604475 8.940037 3.875368 2.325530 8.012382 7.079685 5.582515 5.639024 10.133309 9.331234 4.340282 3.328007 7.415242 7.090664 11.847128 12.331348 12.187534 0.000000 6.299437 4.093526 9.402717 2.130791 7.874911 3.961833 9.021337 2.718162 7.827314 4.953933 8.930273 3.632204 7.741807 5.515939 8.885312 4.702163 5.830416 10.755835 1.110542 8.255785 4.623568 9.919035 2.368382 7.155308 8.853391 4.737333 5.883608 9.906788 8.160107 4.341427 3.347788 8.026896 6.768569 6.073455 6.376955 9.844292 9.009475 5.517282 4.475679 6.351697 6.439852 10.880517 11.481514 11.106769 1.806887 0.000000 7.326408 4.586397 10.447362 2.057153 8.729387 4.436187 10.036482 3.371621 8.582358 4.917449 10.130663 4.122832 8.706188 5.474960 10.001595 4.646522 6.447974 11.862579 1.101731 8.943812 5.367751 10.840961 3.589908 7.740407 9.511832 4.328043 5.866868 11.165983 9.472550 5.107100 3.853999 8.888639 7.850336 6.298534 6.084590 10.868620 10.233142 5.474257 4.015276 6.928941 6.862321 12.114114 12.510224 12.193213 1.801253 1.804412 0.000000 0.5669820 0.1493557 0.1329424 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= 254 254 254 254 254 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 76726 LenC2= 13768 LenP2D= 41414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.85D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 250 250 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1533.34120886899 -1533.43576326358 -0.094554394598 -1533.73408201288 -0.298318749291 -1533.73700889744 -0.002926884561 -1533.74779647084 -0.010787573400 -1533.74810711522 -0.000310644379 -1533.74814116453 -0.000034049313 -1533.74857540430 -0.000434239768 -1533.74857580818 -0.000000403884 -1533.74857599448 -0.000000186298 -1533.74857615084 -0.000000156359 -1533.74857615996 -0.000000009120 -1533.74857616022 -0.000000000263 -1533.74857616023 -0.000000000010 -1533.74857616017 0.000000000056 -1533.74857616 15 1.528788579430e+03 -7.395302833300e+03 2.440880961096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.35233547e-01 -7.68521828e-01 8.36956405e-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 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012753877 0.017140654 0.018913001 0.009063380 0.030216555 -0.023751051 -0.005745479 0.008763418 -0.003947104 0.010263188 -0.003948503 -0.004674949 -0.018409817 -0.008233667 -0.008563839 -0.004065435 -0.008468034 0.012909457 0.001335339 0.002319107 -0.001495364 -0.000970587 -0.008145764 0.006685720 0.000506271 -0.010200729 -0.007101889 0.007740081 -0.007451855 -0.005286493 -0.000036424 -0.000084435 0.005076751 0.001653337 0.001081749 0.006467638 0.004603754 -0.005911482 0.001080844 0.003168676 -0.007268421 -0.002670129 0.000939517 -0.006487385 0.007036458 0.006456477 -0.001980823 -0.001016497 -0.011791502 -0.013371969 -0.019105053 0.009731773 0.009168348 -0.001456735 0.003197381 -0.001246618 -0.012788480 0.000737911 -0.001077665 0.005408315 0.001430814 0.003794676 -0.003716702 -0.000883735 -0.003972954 -0.000906614 -0.002181074 -0.001990420 -0.002105820 -0.002012602 -0.000068875 0.000260296 -0.001307537 -0.000270749 0.000621116 -0.002433379 0.000331907 0.003990903 -0.002663582 0.000328368 -0.000099716 -0.002886449 -0.000301508 0.000458980 -0.000716439 -0.001138770 -0.003973829 -0.001709120 -0.000804810 0.000911990 -0.000139092 0.001632836 0.001508640 -0.000598406 -0.001336422 -0.000834224 -0.001040534 0.001481973 0.000027285 -0.001826880 -0.000277863 0.002862026 0.000460903 -0.000859244 -0.000798398 -0.001902352 -0.000723986 -0.001868572 -0.000106069 -0.000340711 0.000818138 0.000722159 -0.000693044 0.001720564 -0.001579634 -0.000633320 -0.000112344 0.002651711 -0.000463853 0.001218994 0.001974890 -0.000826012 -0.000697115 -0.004345809 0.000116306 0.010839790 -0.011796371 -0.000233917 -0.001198606 -0.005598328 0.004939923 0.004506139 0.007713116 0.002854366 0.008207494 -0.004738205 0.007193953 0.004700583 0.004380283 0.007449664 0.001938400 0.030216555 0.006548879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1533.78149333303 -1533.78168307095 -0.000189737919 -1533.78168175477 0.000001316182 -1533.78168389474 -0.000002139971 -1533.78168461206 -0.000000717321 -1533.78168455046 0.000000061596 -1533.78168481385 -0.000000263390 -1533.78168481732 -0.000000003472 -1533.78168481758 -0.000000000258 -1533.78168481764 -0.000000000060 -1533.78168481764 0.000000000005 -1533.78168482 11 1.527706333685e+03 -7.314197617956e+03 2.400669858815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -88.064997 -88.062712 -18.755035 -18.754050 -9.951467 -9.945578 -9.935694 -9.932026 -9.930087 -9.928462 -9.919908 -9.901180 -9.896658 -9.893040 -9.892570 -9.892288 -9.889672 -9.887181 -9.886983 -7.665550 -7.663249 -5.688892 -5.686787 -5.684276 -5.682051 -5.674548 -5.672057 -0.926081 -0.923124 -0.763266 -0.754597 -0.718843 -0.689235 -0.672544 -0.668876 -0.664670 -0.621883 -0.607874 -0.600538 -0.560069 -0.545304 -0.539475 -0.533548 -0.515558 -0.484362 -0.478901 -0.445808 -0.436748 -0.424676 -0.416685 -0.409853 -0.404692 -0.399763 -0.393807 -0.384681 -0.378874 -0.376152 -0.372017 -0.366489 -0.360845 -0.350029 -0.347164 -0.341211 -0.335810 -0.329718 -0.321192 -0.318748 -0.309633 -0.302653 -0.293131 -0.288082 -0.283863 -0.281303 -0.274580 -0.267592 -0.254472 -0.251947 -0.249163 -0.245759 -0.199062 -0.197438 -0.183370 -0.171633 0.001767 0.012352 0.028999 0.036462 0.049779 0.060401 0.075489 0.084610 0.092559 0.096954 0.098923 0.100881 0.106874 0.108204 0.122658 0.126297 0.131395 0.134558 0.138780 0.142521 0.145927 0.157985 0.158702 0.160067 0.165441 0.168953 0.172647 0.174579 0.177030 0.179659 0.181954 0.188198 0.189879 0.193357 0.194993 0.199957 0.205181 0.206495 0.212776 0.216200 0.221498 0.226652 0.231048 0.236559 0.241161 0.243497 0.249200 0.254205 0.261990 0.270870 0.279730 0.281668 0.290344 0.295061 0.299058 0.308872 0.315479 0.316439 0.322743 0.329707 0.332422 0.334695 0.346541 0.350281 0.360836 0.369341 0.374754 0.391325 0.395564 0.406640 0.411838 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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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|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 0.74107 1.22731 0.97838 1.00790 1.07139 0.87745 1.79906 1.80022 1.79495 0.21120 0.21121 0.21200 0.70253 0.71494 0.64771 0.61959 0.67048 0.53214 0.74108 1.22730 0.97843 1.00775 1.07837 0.86904 1.78925 1.79727 1.80771 0.21256 0.21166 0.20988 0.57923 0.67742 0.81307 0.34547 0.58268 0.83739 1.13240 0.85933 0.94501 0.92414 1.00341 1.11665 1.28777 0.19842 0.33414 0.46028 1.13239 0.85938 0.94250 0.92456 1.04882 1.23491 1.12448 0.24215 0.39869 0.38459 1.17444 0.81398 0.71143 0.75889 0.83482 0.81644 0.92108 0.10787 0.11214 0.23635 1.17441 0.81395 0.70965 0.79590 0.90710 0.80789 0.86991 0.12921 0.12035 0.17180 1.17448 0.81401 0.74065 0.54901 0.86483 0.77737 0.88948 0.04092 0.02922 0.06498 1.17449 0.81399 0.73986 0.59071 0.78348 0.90187 0.84423 -0.05498 0.12029 0.04026 1.17432 0.81417 0.72224 0.62485 0.90969 0.86216 0.87815 0.21423 0.10527 0.09055 1.17430 0.81419 0.72354 0.61657 0.92422 0.84773 0.88491 0.19766 0.02499 0.15384 1.17428 0.81421 0.72335 0.62540 0.91406 0.88832 0.86353 0.19648 0.13954 0.10312 1.17430 0.81419 0.72394 0.63221 0.91314 0.85899 0.88741 0.22129 0.05867 0.16212 1.17429 0.81427 0.72245 0.62529 0.88173 0.92424 0.85044 0.13131 0.18053 0.07394 1.17431 0.81424 0.72320 0.62935 0.87894 0.88031 0.89102 0.12167 0.14221 0.13833 1.17431 0.81426 0.72248 0.62827 0.87138 0.87126 0.90876 0.10317 0.12929 0.17328 1.17429 0.81428 0.72303 0.62633 0.88703 0.88530 0.88430 0.14082 0.12295 0.11719 1.17440 0.81418 0.71023 0.89478 0.81297 0.96445 0.83940 0.16510 0.26174 0.21217 1.17436 0.81432 0.74755 0.66987 0.72781 0.95853 0.94498 0.07536 0.20943 0.19632 1.17437 0.81433 0.74867 0.66355 0.83413 0.88171 0.91402 0.13035 0.15632 0.19044 0.51258 0.20843 0.50635 0.22406 0.51326 0.31884 0.51549 0.27272 0.51485 0.26606 0.51180 0.28462 0.50948 0.24555 0.51504 0.29513 0.51584 0.28101 0.51034 0.25688 0.51128 0.28592 0.51452 0.28044 0.51480 0.28655 0.51018 0.27760 0.51342 0.29939 0.51462 0.28166 0.51342 0.29584 0.51446 0.27813 0.51495 0.28871 0.51123 0.27467 0.50726 0.19638 0.50902 0.21238 0.51397 0.27920 0.51227 0.29557 0.51373 0.24968 0.51404 0.28688 0.51214 0.28049 0.51383 0.25115 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 S S O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.180462 0.234468 -0.261556 -0.292481 -0.487432 -0.500173 0.055059 0.045801 -0.395609 -0.361955 -0.442305 -0.446247 -0.378500 -0.393584 -0.396446 -0.375541 -0.849416 -0.518548 -0.507890 0.278995 0.269592 0.167897 0.211798 0.219089 0.203581 0.244965 0.189835 0.203146 0.232780 0.202807 0.205036 0.198644 0.212220 0.187186 0.203726 0.190737 0.207408 0.196344 0.214106 0.296366 0.278594 0.206832 0.192158 0.236586 0.199073 0.207368 0.235025 0.00000 -4.98458487e-01 -1.34044422e+00 7.82534082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2670 -3.4071 1.9890 4.1436 -112.6035 -136.6150 -132.6046 4.5686 5.1102 3.5742 14.6708 -9.3406 -5.3302 4.5686 5.1102 3.5742 -57.2085 -74.9057 109.5064 4.7737 -7.0975 76.4744 -21.1464 -25.9435 36.7711 8.5815 -7276.4574 -1735.3706 -1269.3668 161.4895 497.8034 104.8092 223.6218 510.9536 236.0461 -1600.2140 -1617.3536 -493.8402 121.0862 181.1640 0.4366 0 -1533.7816848 4.488E-9 2.416E-5 10.9074036,-6.944513,-3.9628906,3.3966424,3.7993003,2.6573631 C01 [X(C15H28O2S2)] -0.4984585 -1.3404442 0.7825341 @ 0.000011409 -0.000047246 0.000033933 -0.000011413 0.000044562 0.000004990 0.000011336 0.000021271 0.000011132 -0.000004314 0.000027377 -0.000016714 0.000008893 0.000043261 0.000073188 0.000003676 0.000015284 0.000059089 -0.000009523 -0.000015786 -0.000054596 -0.000009932 -0.000006343 -0.000036780 -0.000002404 0.000061800 -0.000020418 -0.000000245 -0.000007940 0.000001337 0.000033840 -0.000076262 -0.000040487 -0.000016096 -0.000037519 0.000012225 -0.000045899 0.000030008 -0.000054991 0.000005876 -0.000015685 -0.000042204 -0.000023042 -0.000003038 0.000046564 -0.000021556 0.000032986 0.000009847 0.000045221 0.000051176 -0.000059185 -0.000019404 -0.000013411 -0.000016446 0.000027869 -0.000028320 0.000035793 -0.000029704 -0.000013707 0.000011098 0.000007782 0.000031209 -0.000004506 0.000016135 0.000059808 0.000006325 -0.000028910 -0.000021992 0.000020628 0.000031782 -0.000003122 -0.000001048 0.000015364 -0.000044497 -0.000020233 -0.000001184 0.000013944 -0.000001320 0.000008418 -0.000002321 0.000000133 -0.000007595 -0.000000241 0.000004098 -0.000009332 0.000001679 0.000000642 -0.000004729 -0.000025704 0.000026863 -0.000011882 -0.000009714 -0.000016982 -0.000000547 -0.000006805 -0.000002576 0.000015175 -0.000002734 0.000000590 0.000010825 -0.000002252 -0.000007292 -0.000003145 -0.000016106 -0.000004472 0.000009487 0.000003905 -0.000007449 0.000005525 -0.000024167 0.000006232 0.000006252 -0.000003184 0.000011850 0.000002205 -0.000012850 -0.000006046 -0.000014065 -0.000028415 0.000018894 -0.000006329 -0.000018521 0.000012300 0.000001774 0.000005766 -0.000012437 0.000009442 0.000030207 0.000001998 -0.000004433 0.000004938 0.000006091 -0.000004518 0.000010536 -0.000015008 0.000009617 -0.000008870 0.000009562 -0.000007703 0.000007035 0.000015787 276.2892999999998 AuxInfo=1/0/N:18,19,15,16,13,14,11,12,9,10,17,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/rA:47SSOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000294427 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H28O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2892999999998 0 1 AuxInfo=1/0/N:18,19,15,16,13,14,11,12,9,10,17,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/rA:47SSOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21128.inp" -scrdir="/scratch/" chk=000294427-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 000294427 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000446 0.000106 0.062426 0.025151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.501127e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1852.0397189304 262 592 262 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2892999999998 AuxInfo=1/0/N:18,19,15,16,13,14,11,12,9,10,17,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/rA:47SSOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.162570 0.000000 3.142471 6.085754 0.000000 5.590052 3.044036 8.707535 0.000000 1.924478 4.508398 2.429448 6.815475 0.000000 3.520895 1.905594 6.520396 2.415913 4.457937 0.000000 2.857275 5.852995 1.466889 8.164710 1.541416 5.855920 0.000000 4.568711 2.806650 7.665557 1.478199 5.724148 1.537406 6.994423 0.000000 2.868944 4.842713 3.800021 6.559698 1.546750 4.164428 2.527902 5.364659 0.000000 4.524272 2.872375 7.211805 2.968626 4.943789 1.541086 6.438763 2.554924 4.374877 0.000000 3.302618 6.362829 2.532112 8.295661 2.554736 6.107725 1.545540 6.980264 2.986131 6.866940 0.000000 5.468079 4.225674 8.393900 2.503413 6.296094 2.537008 7.496357 1.550532 5.573997 2.982088 7.298654 0.000000 3.339064 5.467093 4.344240 6.730906 2.560642 4.515747 2.969258 5.352952 1.546988 4.974036 2.562096 5.299048 0.000000 5.416841 4.269783 7.964019 3.603809 5.579130 2.539239 6.961691 2.992655 4.610792 1.551126 7.169450 2.551800 4.895188 0.000000 3.930546 6.604057 3.872703 8.084440 2.991061 5.895509 2.537123 6.685818 2.556934 6.468461 1.551275 6.681763 1.547917 6.442516 0.000000 6.163558 4.749183 8.941757 3.046970 6.646590 2.968914 7.956871 2.562417 5.725478 2.550246 7.939368 1.546820 5.683638 1.547190 7.182511 0.000000 1.899015 1.876058 4.363430 4.770101 2.904206 2.859976 4.226117 4.168407 3.627222 3.558652 5.030460 5.320830 4.557958 4.850827 5.481765 5.732224 0.000000 4.555150 7.530551 1.461991 10.139507 3.759239 7.956591 2.452302 9.064358 4.956925 8.638950 3.110811 9.736710 5.331515 9.323188 4.491744 10.301444 5.812392 0.000000 6.590485 4.145484 9.731685 1.460342 7.990488 3.729572 9.246427 2.459855 7.785139 4.409651 9.231549 3.180913 7.780681 4.860756 9.051365 3.963550 5.935903 11.129051 0.000000 2.455373 4.528813 2.602443 7.062393 1.104584 4.736429 2.162775 6.143229 2.207881 5.016205 3.498195 6.828484 3.528555 5.820963 3.991569 7.025116 2.746234 3.905202 8.312810 0.000000 2.782172 2.427682 5.699319 3.371608 3.604402 1.109122 4.917571 2.155612 3.240716 2.197002 5.051493 2.808759 3.442958 2.831170 4.797242 3.385502 2.705692 7.098524 4.546622 4.079163 0.000000 3.833131 6.646138 2.110112 8.906963 2.146357 6.529855 1.120578 7.739364 2.714995 6.896668 2.168801 8.123844 3.280479 7.306192 2.740402 8.417007 4.968935 2.637434 10.062028 2.469884 5.604618 0.000000 4.327223 2.946125 7.425676 2.118522 5.735497 2.174356 6.854067 1.112290 5.559191 3.508774 6.695017 2.197915 5.377215 3.987060 6.541546 3.524623 4.242453 8.776173 2.584996 6.261211 2.444085 7.709276 0.000000 3.007359 4.176452 4.606238 5.696196 2.184990 3.314461 3.490585 4.595198 1.107043 3.312041 3.990931 4.808203 2.195382 3.585749 3.519554 4.798997 3.230251 5.873521 6.995207 2.552494 2.542965 3.729466 4.969300 0.000000 3.846764 5.766248 4.089624 7.469721 2.172110 5.080347 2.791199 6.322279 1.111537 5.035429 3.399411 6.425017 2.185442 5.145832 2.845231 6.381011 4.455425 5.050526 8.745548 2.502680 4.234186 2.507036 6.601957 1.780389 0.000000 5.309991 3.032201 8.049243 2.636734 5.869746 2.165003 7.388143 2.815731 5.421666 1.105353 7.879660 3.376145 6.068871 2.187452 7.550914 2.819411 4.071320 9.495080 4.049431 5.829919 3.095533 7.864098 3.827909 4.357204 6.056143 0.000000 4.267663 3.044374 6.633135 3.954392 4.360696 2.184790 5.886953 3.511094 3.849728 1.107245 6.525534 3.989142 4.756855 2.198360 6.195978 3.515016 3.168807 8.039659 5.411525 4.249030 2.527283 6.235681 4.340042 2.771363 4.369256 1.783488 0.000000 4.281411 7.398313 2.799416 9.363650 3.513541 7.204544 2.190469 8.041488 3.986187 7.971157 1.106280 8.336858 3.516593 8.247541 2.188577 9.002039 6.020137 2.819092 10.257041 4.332950 6.148072 2.519281 7.702747 5.034827 4.218615 8.983941 7.610098 0.000000 2.842600 5.864836 2.784063 7.743770 2.817646 5.718886 2.174349 6.441900 3.396204 6.693221 1.107209 6.867110 2.856891 7.083363 2.197554 7.693423 4.717805 3.512463 8.562341 3.807270 4.689193 3.086050 6.009477 4.223252 4.078282 7.657100 6.488743 1.783618 0.000000 5.088439 4.544432 7.838141 3.440812 5.784376 2.811351 6.845985 2.170414 4.969474 3.399837 6.485688 1.109562 4.450044 2.837154 5.766148 2.189217 5.308982 9.111869 4.097658 6.456312 2.627431 7.455534 2.473940 4.359563 5.823248 4.063983 4.230385 7.485902 6.081473 0.000000 6.347259 4.993299 9.305955 2.754614 7.297789 3.495265 8.437461 2.186943 6.606519 3.985520 8.127813 1.107372 6.203064 3.517171 7.508768 2.197130 6.248232 10.626814 2.898286 7.868269 3.811330 9.105220 2.541408 5.887567 7.472275 4.199355 5.035522 9.129612 7.618291 1.778169 0.000000 4.325498 6.054136 5.384156 6.903612 3.516463 4.807728 3.963714 5.524771 2.187165 5.037968 3.521652 5.165222 1.106786 4.620195 2.192346 5.364883 5.335859 6.308438 7.950489 4.368384 3.813971 4.077946 5.681098 2.537538 2.500592 6.140124 4.891219 4.355750 3.872045 4.267557 6.038991 0.000000 2.899640 4.837170 4.574755 5.944450 2.835729 3.873846 3.394917 4.521440 2.170596 4.619880 2.845913 4.546274 1.108136 4.624354 2.180728 5.186776 4.200053 5.666556 6.887228 3.852053 2.770177 3.991804 4.406072 2.493039 3.089582 5.676156 4.610612 3.853149 2.694602 3.679822 5.386082 1.784824 0.000000 5.036758 4.593793 7.359883 4.345619 4.961031 2.818185 6.232508 3.401877 3.803712 2.190194 6.336432 2.832746 3.938124 1.111217 5.475470 2.184570 4.822604 8.653171 5.561287 5.331714 2.656927 6.515399 4.207914 2.881576 4.296841 3.102612 2.518360 7.384707 6.338883 2.666360 3.845561 3.553661 3.781609 0.000000 6.275200 5.059025 8.640046 4.366760 6.224760 3.499094 7.618030 3.997882 5.187225 2.188996 7.932475 3.513923 5.609903 1.106923 7.145555 2.192745 5.558915 9.976961 5.610888 6.337839 3.841468 7.835548 5.038252 4.140477 5.528460 2.513814 2.533137 8.993657 7.953242 3.848888 4.362923 5.232009 5.501240 1.781633 0.000000 4.738366 7.381055 4.177268 8.899967 3.417192 6.640281 2.816153 7.526478 2.851115 7.013010 2.184395 7.446122 2.183435 6.904883 1.110421 7.769501 6.138622 4.588473 9.940651 4.240386 5.573319 2.554176 7.485559 3.861110 2.689926 8.103990 6.622423 2.490721 3.105014 6.541752 8.311963 2.496204 3.094099 5.889508 7.473713 0.000000 4.612389 7.191225 4.703868 8.390106 3.989999 6.371558 3.498536 6.939251 3.516342 7.044544 2.188823 6.795432 2.192203 6.880882 1.106599 7.418838 6.257884 5.193396 9.226323 5.034797 5.265647 3.761631 6.695788 4.361065 3.858246 8.125288 6.916330 2.528285 2.517817 5.788671 7.501296 2.544626 2.498815 5.893457 7.636238 1.778538 0.000000 6.943175 5.809290 9.583600 4.054012 7.267111 3.974380 8.490017 3.519902 6.179535 3.515800 8.353410 2.187894 5.965716 2.195013 7.422620 1.107000 6.679013 10.888154 4.783006 7.711852 4.212768 8.874480 4.361372 5.323367 6.738354 3.833352 4.365217 9.374635 8.169904 2.513571 2.535259 5.455702 5.548547 2.511990 2.540223 7.938708 7.557965 0.000000 6.805995 4.897634 9.677987 2.734403 7.404380 3.368778 8.783883 2.830323 6.592142 2.811870 8.861334 2.173075 6.681872 2.175966 8.191685 1.107353 6.118150 11.076706 3.551550 7.676906 4.056016 9.266274 3.852422 5.604050 7.244864 2.628736 3.823709 9.941121 8.576377 3.093803 2.504936 6.419271 6.163735 3.092956 2.503604 8.787471 8.465003 1.784622 0.000000 2.489938 2.417016 4.371963 5.457132 3.469115 3.826407 4.587922 5.041927 4.467878 4.480026 5.536760 6.304002 5.461618 5.858311 6.214273 6.728609 1.100420 5.743792 6.533562 3.089217 3.775303 5.329688 5.037401 4.188272 5.200232 4.828545 4.036864 6.425256 5.207966 6.345848 7.181632 6.308146 5.141756 5.890020 6.507735 6.838338 7.018775 7.709484 7.024582 0.000000 2.472906 2.481411 4.512004 5.063472 2.711862 2.969884 4.179081 4.460894 3.173421 3.186160 5.137972 5.413580 4.366872 4.415823 5.398295 5.538777 1.102351 5.942382 6.373941 2.326310 2.815313 4.703145 4.767449 2.626597 3.821859 3.766402 2.495975 6.145062 5.050735 5.397961 6.432021 5.022750 4.237942 4.353086 4.963246 5.892386 6.274262 6.431907 5.945909 1.803841 0.000000 4.878132 7.971408 2.145602 10.420991 4.264786 8.295798 2.833305 9.268616 5.330445 9.094677 2.903680 9.868892 5.388072 9.685787 4.325120 10.547967 6.375802 1.109022 11.319627 4.647142 7.371497 3.123019 8.881111 6.306589 5.499056 9.991732 8.597113 2.300253 3.204960 9.163033 10.692796 6.349123 5.652077 8.961089 10.406867 4.493392 4.814472 11.081116 11.373660 6.389210 6.601186 0.000000 5.200907 8.131396 2.137270 10.704860 4.022419 8.424975 2.691018 9.609046 5.020196 8.942497 3.452258 10.181343 5.474551 9.535683 4.583342 10.611902 6.348375 1.112407 11.774496 4.065821 7.551281 2.386440 9.420505 5.980089 4.866145 9.827481 8.257827 3.087721 4.127528 9.532382 11.117650 6.340372 6.006608 8.811609 10.095692 4.408612 5.348303 11.139590 11.414161 6.335745 6.294169 1.806342 0.000000 5.019139 7.804864 2.055420 10.562158 4.457233 8.467274 3.357071 9.587106 5.795688 9.177708 4.108009 10.390448 6.283408 9.996313 5.538032 10.978686 6.085252 1.101606 11.523558 4.420747 7.695495 3.593859 9.269056 6.622946 5.924014 9.955521 8.557862 3.846495 4.344373 9.839101 11.271109 7.292883 6.537356 9.408395 10.648661 5.676841 6.232163 11.635664 11.688597 5.815699 6.291495 1.799317 1.805900 0.000000 7.210293 5.019435 10.339983 2.144623 8.512854 4.248745 9.734864 2.807431 8.139546 4.817742 9.590195 2.959708 7.974715 4.920214 9.256661 3.733414 6.720840 11.717051 1.110516 8.921521 4.959795 10.517616 2.967444 7.354701 9.075875 4.535621 5.892540 10.604475 8.940037 3.875367 2.325529 8.012381 7.079685 5.582515 5.639024 10.133309 9.331233 4.340281 3.328007 7.415243 7.090664 11.847128 12.331348 12.187534 0.000000 6.299437 4.093526 9.402717 2.130790 7.874912 3.961833 9.021337 2.718161 7.827314 4.953932 8.930274 3.632204 7.741807 5.515939 8.885312 4.702163 5.830416 10.755836 1.110541 8.255786 4.623568 9.919035 2.368382 7.155308 8.853391 4.737333 5.883608 9.906788 8.160108 4.341427 3.347788 8.026896 6.768569 6.073456 6.376954 9.844292 9.009475 5.517282 4.475679 6.351698 6.439853 10.880517 11.481514 11.106769 1.806886 0.000000 7.326408 4.586396 10.447361 2.057153 8.729387 4.436187 10.036481 3.371620 8.582357 4.917449 10.130663 4.122831 8.706188 5.474960 10.001594 4.646522 6.447974 11.862579 1.101730 8.943812 5.367750 10.840960 3.589907 7.740407 9.511831 4.328043 5.866868 11.165983 9.472550 5.107099 3.853998 8.888638 7.850336 6.298534 6.084590 10.868619 10.233141 5.474257 4.015276 6.928941 6.862322 12.114114 12.510224 12.193212 1.801253 1.804412 0.000000 C15H28O2S2 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 0 276.2892999999998 AuxInfo=1/0/N:18,19,15,16,13,14,11,12,9,10,17,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/rA:47SSOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5669820 0.1493557 0.1329423 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= 15931 NPrTT= 76726 LenC2= 13768 LenP2D= 41414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.85D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 250 250 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1533.39204184312 -1533.47302403240 -0.080982189286 -1533.76434971540 -0.291325683001 -1533.76799618856 -0.003646473154 -1533.78050635142 -0.012510162860 -1533.78074938552 -0.000243034107 -1533.78079633546 -0.000046949934 -1533.78174322941 -0.000946893957 -1533.78174675312 -0.000003523704 -1533.78174657929 0.000000173824 -1533.78174702273 -0.000000443441 -1533.78174703169 -0.000000008960 -1533.78174703293 -0.000000001239 -1533.78174703299 -0.000000000058 -1533.78174703300 -0.000000000009 -1533.78174703 15 1.527705975067e+03 -7.314196932433e+03 2.400669491402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631157. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.45D+02 3.81D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.50D+01 8.33D-01. 141 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.11D-01 2.73D-02. 141 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 3.39D-05 3.76D-04. 66 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.94D-09 2.89D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 8.69D-14 2.80D-08. 1 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.37D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 634 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.659 -1.693 196.801 -3.319 0.301 161.535 363.028 -19.334 333.795 -6.195 2.874 287.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4533.100S 2018-04-17T15:17:22.000+02:00 -88.06501 -88.06273 -18.75503 -18.75405 -9.95148 -9.94558 -9.93569 -9.93203 -9.93008 -9.92848 -9.91991 -9.90119 -9.89666 -9.89304 -9.89258 -9.89229 -9.88967 -9.88718 -9.88698 -7.66556 -7.66327 -5.68890 -5.68680 -5.68429 -5.68207 -5.67456 -5.67207 -0.92608 -0.92312 -0.76328 -0.75460 -0.71885 -0.68923 -0.67254 -0.66888 -0.66467 -0.62188 -0.60787 -0.60054 -0.56007 -0.54530 -0.53948 -0.53355 -0.51556 -0.48436 -0.47890 -0.44583 -0.43675 -0.42468 -0.41669 -0.40985 -0.40469 -0.39976 -0.39380 -0.38468 -0.37887 -0.37615 -0.37201 -0.36649 -0.36084 -0.35003 -0.34716 -0.34121 -0.33581 -0.32972 -0.32119 -0.31874 -0.30963 -0.30265 -0.29313 -0.28808 -0.28386 -0.28130 -0.27458 -0.26759 -0.25447 -0.25195 -0.24917 -0.24576 -0.19906 -0.19744 -0.18338 -0.17165 0.00177 0.01234 0.02899 0.03647 0.04977 0.06041 0.07550 0.08462 0.09256 0.09695 0.09892 0.10088 0.10688 0.10820 0.12266 0.12630 0.13141 0.13456 0.13878 0.14252 0.14593 0.15798 0.15871 0.16007 0.16545 0.16896 0.17265 0.17458 0.17704 0.17967 0.18197 0.18820 0.18988 0.19336 0.19499 0.19995 0.20518 0.20650 0.21278 0.21620 0.22150 0.22665 0.23105 0.23656 0.24115 0.24350 0.24920 0.25422 0.26200 0.27090 0.27974 0.28167 0.29034 0.29507 0.29906 0.30888 0.31549 0.31644 0.32274 0.32970 0.33243 0.33470 0.34654 0.35029 0.36083 0.36933 0.37475 0.39131 0.39555 0.40662 0.41183 0.42151 0.42591 0.42831 0.43987 0.45005 0.45831 0.46146 0.47256 0.47302 0.47777 0.49325 0.50221 0.50491 0.51204 0.51817 0.52920 0.54050 0.54847 0.57813 0.59013 0.61447 0.62413 0.64860 0.68022 0.69899 0.71611 0.74253 0.76359 0.78705 0.79521 0.81149 0.82324 0.86284 0.87414 0.87791 0.88049 0.89472 0.90283 0.92409 0.92806 0.95659 0.96771 0.96923 0.98492 0.99491 0.99681 1.02117 1.02570 1.03251 1.04308 1.05076 1.06745 1.08254 1.08529 1.08860 1.09781 1.10485 1.10810 1.12076 1.13074 1.13243 1.15280 1.16108 1.17886 1.18394 1.19404 1.21963 1.22218 1.23528 1.25173 1.26535 1.28893 1.31368 1.34676 1.37453 1.41437 1.42090 1.44893 1.45901 1.75737 1.77911 5.16059 5.17466 5.19733 5.22871 5.28634 5.32437 7.42727 7.48894 22.44807 22.45611 22.53488 22.53530 22.54480 22.58617 22.59772 22.60974 22.62566 22.65354 22.66761 22.67456 22.68227 22.69251 22.69715 41.55012 41.57198 191.66502 191.73165 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 S S O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.180425 0.234450 -0.261612 -0.292504 -0.487933 -0.500224 0.055133 0.045662 -0.395307 -0.361808 -0.442169 -0.446163 -0.378496 -0.393578 -0.396521 -0.375628 -0.849314 -0.518465 -0.507788 0.279085 0.269641 0.167909 0.211858 0.219057 0.203584 0.244951 0.189785 0.203135 0.232749 0.202794 0.205038 0.198634 0.212225 0.187161 0.203740 0.190742 0.207414 0.196342 0.214125 0.296347 0.278594 0.206795 0.192161 0.236566 0.199058 0.207346 0.235004 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 S S O O C C C C C C C C C C C C C C C 0.180425 0.234450 -0.261612 -0.292504 -0.208848 -0.230584 0.223041 0.257520 0.027334 0.072928 -0.006286 -0.038330 0.032363 -0.002676 0.001635 0.034839 -0.274373 0.117058 0.133620 0.00000 -5.70616341e-01 1.52687026e+00 -2.00639833e-02 2.53659094e+02 -1.69283648e+00 1.96800663e+02 -3.31851384e+00 3.00534040e-01 1.61535416e+02 -15.1368 -0.0022 0.0006 0.0022 2.4999 10.8440 20.6283 23.9872 41.1294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5244 21.8515 34.9074 50.7504 53.6130 67.2591 90.7619 97.0222 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