Gaussian 09 GINC-KIMIK2029 CBGUSER 000145770 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.29319999999984 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/rA:46SSNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s1s15;s2s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26761.inp" -scrdir="/scratch/" chk=000145770.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145770 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 32 32 14 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 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 2 17 18 5 6 15 7 8 16 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 13 29 30 14 31 32 14 33 34 35 36 37 38 17 39 40 18 41 42 43 44 45 46 2.0551 1.8164 1.8091 1.4697 1.4697 1.4627 1.4696 1.4697 1.4628 1.5295 1.0968 1.0981 1.5294 1.0979 1.0926 1.5294 1.0927 1.098 1.5295 1.0981 1.0969 1.5244 1.0975 1.0959 1.5244 1.0961 1.0976 1.5245 1.0976 1.0962 1.5243 1.0959 1.0975 1.0955 1.0969 1.0955 1.0969 1.5235 1.0985 1.0978 1.5235 1.0985 1.0981 1.0909 1.0956 1.0909 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 6 7 7 8 3 3 3 9 9 19 3 3 3 10 10 21 4 4 4 11 11 23 4 4 4 12 12 25 5 5 5 13 13 27 6 6 6 13 13 29 7 7 7 14 14 31 8 8 8 14 14 33 9 9 9 10 10 35 11 11 11 12 12 37 3 3 3 17 17 39 4 4 4 18 18 41 1 1 1 15 15 43 2 2 2 16 16 45 1 2 3 3 3 4 4 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 17 18 6 15 15 8 16 16 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 14 33 34 33 34 34 10 35 36 35 36 36 12 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 101.5339 101.7658 111.1903 110.477 110.4669 111.1929 110.4645 110.4759 111.1513 109.8365 110.8486 108.0544 109.5572 107.2745 111.1397 111.0788 112.3165 109.7392 104.6068 107.7107 111.14 112.3277 111.0824 104.5962 109.7301 107.7141 111.1553 110.8491 109.8378 109.5597 108.0509 107.2694 111.326 109.5612 109.7471 109.4468 109.7082 106.9499 111.3458 109.7875 109.618 109.6249 109.4178 106.9438 111.3453 109.6252 109.7957 109.4136 109.6279 106.9296 111.3202 109.7423 109.5602 109.7127 109.4561 106.9477 110.455 110.1034 109.4956 110.1061 109.4963 107.1199 110.4588 110.1011 109.4933 110.1054 109.4991 107.1184 109.8505 110.7684 109.1993 110.6793 108.8545 107.4257 109.8476 110.7528 109.177 110.7045 108.8671 107.4286 110.3445 104.9175 109.27 112.4423 110.4681 109.2257 110.3438 104.9891 109.3781 112.3972 110.421 109.1487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 2 2 2 1 1 1 6 6 6 15 15 15 5 5 5 15 15 15 5 5 5 6 6 6 8 8 8 16 16 16 7 7 7 16 16 16 7 7 7 8 8 8 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 3 3 3 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 17 17 17 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 16 16 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 15 43 44 16 45 46 9 19 20 9 19 20 10 21 22 10 21 22 17 39 40 17 39 40 11 23 24 11 23 24 12 25 26 12 25 26 18 41 42 18 41 42 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 14 33 34 14 33 34 14 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 12 37 38 12 37 38 12 37 38 11 37 38 11 37 38 11 37 38 1 43 44 1 43 44 1 43 44 2 45 46 2 45 46 2 45 46 -89.9985 179.9987 58.6575 -58.352 179.9955 58.6658 -58.3439 -58.9668 -178.4942 63.1346 178.0025 58.4752 -59.8961 58.9491 -63.5381 175.7559 -178.0144 59.4984 -61.2076 -175.0345 62.3875 -55.7248 61.5149 -61.0631 -179.1753 58.9469 175.7477 -63.5315 -178.0179 -61.217 59.5038 -58.9663 63.1414 -178.4926 178.005 -59.8873 58.4787 61.5205 -61.0768 -179.1696 -175.0279 62.3747 -55.7181 55.8142 -65.3849 177.468 176.3988 55.1996 -61.9475 -67.0339 171.7669 54.6199 -55.7964 -177.3859 65.4174 67.462 -54.1274 -171.3241 -177.2284 61.1822 -56.0145 -55.793 65.4202 -177.3914 -177.2321 -56.0189 61.1695 67.464 -171.3228 -54.1344 55.811 177.4634 -65.3954 -67.0421 54.6103 171.7515 176.3972 -61.9503 55.1908 -52.3162 -174.1338 68.3424 68.9498 -52.8679 -170.3917 -173.9926 64.1897 -53.3341 52.3167 174.1328 -68.3414 174.0006 -64.1833 53.3425 -69.0141 52.802 170.3278 52.317 174.1348 -68.346 -69.0196 52.7981 170.3174 174.013 -64.1693 53.35 -52.3132 -174.1284 68.3463 -173.9829 64.2019 -53.3234 68.954 -52.8611 -170.3864 -179.986 -63.2293 59.0771 -57.3553 59.4014 -178.2923 60.4933 177.2501 -60.4436 -179.9774 -63.16 58.9816 -57.3515 59.4659 -178.3925 60.5232 177.3406 -60.5178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 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 46 46 46 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= 14878 NPrTT= 71336 LenC2= 11938 LenP2D= 35659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.38D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00245 0.00272 0.00455 0.00583 0.00632 0.00637 0.00664 0.00685 0.00867 0.01020 0.01035 0.01822 0.01835 0.02034 0.02254 0.02318 0.03120 0.03196 0.04076 0.04083 0.04365 0.04386 0.04395 0.04546 0.04566 0.04802 0.04984 0.04986 0.05059 0.05084 0.05184 0.05244 0.05321 0.05607 0.05612 0.05620 0.05652 0.05676 0.05944 0.05947 0.06138 0.06190 0.06732 0.06740 0.07949 0.07963 0.08003 0.08020 0.08024 0.08082 0.08549 0.08555 0.08627 0.08853 0.09141 0.09145 0.09164 0.09257 0.09263 0.09298 0.10732 0.11064 0.11979 0.11986 0.12394 0.12468 0.12691 0.12934 0.13385 0.13530 0.14724 0.14941 0.15920 0.16258 0.16331 0.17890 0.19114 0.20147 0.21188 0.21249 0.21933 0.22072 0.24292 0.24947 0.24996 0.25533 0.26723 0.28110 0.28176 0.28912 0.29089 0.29265 0.29403 0.29475 0.30032 0.30083 0.30626 0.33463 0.33819 0.33853 0.33893 0.33895 0.33911 0.33916 0.33927 0.33947 0.33960 0.33973 0.34012 0.34028 0.34033 0.34051 0.34091 0.34117 0.34133 0.34141 0.34175 0.34179 0.34186 0.34202 0.34268 0.34511 0.34623 0.34652 0.34688 0.34710 0.34813 0.35400 0.35798 0.36625 0.41272 RFO step: Lambda=-6.76458530D-09. 1 2 0.00074782 0.00000029 0.00000014 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 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 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 4.28454 3.60248 3.60244 2.80968 2.80857 2.80389 2.80858 2.80970 2.80391 2.91520 2.09006 2.12225 2.91438 2.12297 2.08818 2.91437 2.08819 2.12297 2.91520 2.12224 2.09005 2.92174 2.09220 2.09213 2.92046 2.09223 2.09206 2.92046 2.09206 2.09223 2.92174 2.09213 2.09220 2.09076 2.09762 2.09076 2.09762 2.91478 2.11486 2.09085 2.91478 2.11487 2.09084 2.08160 2.07871 2.08162 2.07870 1.74731 1.74735 1.94134 1.96684 1.96851 1.94134 1.96844 1.96678 1.93610 1.88989 1.94051 1.91974 1.90238 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2.12296 2.08818 2.91438 2.08818 2.12296 2.91521 2.12223 2.09006 2.92171 2.09221 2.09213 2.92045 2.09223 2.09206 2.92046 2.09206 2.09223 2.92170 2.09213 2.09221 2.09077 2.09762 2.09077 2.09762 2.91476 2.11486 2.09085 2.91476 2.11487 2.09084 2.08161 2.07871 2.08162 2.07871 1.74722 1.74724 1.94133 1.96677 1.96845 1.94132 1.96840 1.96671 1.93608 1.88987 1.94051 1.91972 1.90242 1.87424 1.93809 1.93154 1.90198 1.90474 1.91569 1.87058 1.93810 1.90196 1.93152 1.91571 1.90474 1.87057 1.93610 1.94051 1.88986 1.90241 1.91972 1.87425 1.93375 1.89577 1.90835 1.91197 1.93260 1.88025 1.93187 1.90889 1.89746 1.93152 1.91302 1.88003 1.93185 1.89747 1.90889 1.91303 1.93153 1.88003 1.93375 1.90834 1.89579 1.93261 1.91197 1.88025 1.92076 1.92919 1.90795 1.92984 1.90815 1.86703 1.92074 1.92985 1.90814 1.92920 1.90794 1.86705 1.93328 1.95868 1.88631 1.91670 1.89840 1.86819 1.93334 1.95862 1.88633 1.91675 1.89833 1.86818 1.89339 1.87437 1.89602 1.95427 1.93100 1.91297 1.89324 1.87450 1.89600 1.95432 1.93098 1.91296 -1.62499 3.00302 0.88759 -1.18009 3.00553 0.89004 -1.17770 -1.03285 -3.14096 1.08720 3.02008 0.91196 -1.14306 1.03474 -1.08349 -3.13621 -3.01908 1.14587 -0.90685 -2.69615 1.43788 -0.61808 1.37112 -0.77804 -2.83399 1.03472 -3.13621 -1.08352 -3.01925 -0.90699 1.14570 -1.03280 1.08725 -3.14092 3.02025 -1.14289 0.91213 1.37153 -0.77770 -2.83363 -2.69585 1.43810 -0.61782 0.98757 -1.11334 3.12237 3.07794 0.97704 -1.07044 -1.15469 3.02759 0.98011 -0.98924 -3.12181 1.11289 1.14463 -0.98794 -3.03642 -3.09338 1.05723 -0.99125 -0.98927 1.11287 -3.12184 -3.09342 -0.99128 1.05720 1.14460 -3.03645 -0.98797 0.98757 3.12236 -1.11335 -1.15469 0.98010 3.02758 3.07794 -1.07045 0.97702 -0.94050 -3.07716 1.15540 1.15073 -0.98592 -3.03655 -3.06110 1.08543 -0.96519 0.94011 3.07638 -1.15567 3.05938 -1.08753 0.96360 -1.15272 0.98355 3.03468 0.94016 3.07644 -1.15560 -1.15267 0.98361 3.03475 3.05943 -1.08748 0.96367 -0.94054 -3.07721 1.15534 -3.06112 1.08540 -0.96525 1.15071 -0.98595 -3.03659 3.13937 -1.07836 1.06118 -0.97058 1.09487 -3.04877 1.06861 3.13406 -1.00958 3.13967 -1.07796 1.06160 -0.97028 1.09528 -3.04834 1.06889 3.13444 -1.00918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.003223 0.000748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.436861e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 2 17 18 5 6 15 7 8 16 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 13 29 30 14 31 32 14 33 34 35 36 37 38 17 39 40 18 41 42 43 44 45 46 2.2673 1.9064 1.9063 1.4868 1.4862 1.4838 1.4862 1.4868 1.4838 1.5427 1.106 1.123 1.5422 1.1234 1.105 1.5422 1.105 1.1234 1.5427 1.123 1.106 1.5461 1.1071 1.1071 1.5454 1.1072 1.1071 1.5454 1.1071 1.1072 1.5461 1.1071 1.1071 1.1064 1.11 1.1064 1.11 1.5424 1.1191 1.1064 1.5424 1.1191 1.1064 1.1015 1.1 1.1015 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 5 5 6 7 7 8 3 3 3 9 9 19 3 3 3 10 10 21 4 4 4 11 11 23 4 4 4 12 12 25 5 5 5 13 13 27 6 6 6 13 13 29 7 7 7 14 14 31 8 8 8 14 14 33 9 9 9 10 10 35 11 11 11 12 12 37 3 3 3 17 17 39 4 4 4 18 18 41 1 1 1 15 15 43 2 2 2 16 16 45 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 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110.0514 110.57 109.3286 110.5358 109.3158 106.9751 110.7696 112.2264 108.0768 109.8157 108.7704 107.0394 110.7723 112.2206 108.0813 109.817 108.7683 107.0388 108.4808 107.3948 108.6343 111.971 110.639 109.605 108.47 107.4039 108.6341 111.9723 110.6397 109.605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 2 2 2 1 1 1 6 6 6 15 15 15 5 5 5 15 15 15 5 5 5 6 6 6 8 8 8 16 16 16 7 7 7 16 16 16 7 7 7 8 8 8 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 3 3 3 39 39 39 40 40 40 4 4 4 41 41 41 42 42 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 17 17 17 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 16 16 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 43 44 16 45 46 9 19 20 9 19 20 10 21 22 10 21 22 17 39 40 17 39 40 11 23 24 11 23 24 12 25 26 12 25 26 18 41 42 18 41 42 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 14 33 34 14 33 34 14 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 12 37 38 12 37 38 12 37 38 11 37 38 11 37 38 11 37 38 1 43 44 1 43 44 1 43 44 2 45 46 2 45 46 2 45 -93.1024 172.0973 50.8929 -67.5775 172.1761 50.971 -67.5044 -59.1804 -179.9693 62.2874 173.0262 52.2373 -65.5059 59.2853 -62.0809 -179.6934 -172.9729 65.6608 -51.9516 -154.4651 82.3984 -35.4002 78.5649 -44.5716 -162.3702 59.2845 -179.6922 -62.0819 -172.9817 -51.9584 65.6519 -59.1765 62.2902 -179.9663 173.0384 -65.4948 52.2487 78.5779 -44.5581 -162.3554 -154.4587 82.4053 -35.392 56.5848 -63.7883 178.8972 176.3572 55.984 -61.3304 -66.1567 173.4702 56.1557 -56.6768 -178.8627 63.7682 65.5855 -56.6004 -173.9695 -177.2362 60.5779 -56.7912 -56.6805 63.764 -178.8658 -177.24 -56.7955 60.5747 65.5813 -173.9741 -56.6039 56.5831 178.8951 -63.7912 -66.1572 56.1548 173.4685 176.3563 -61.3317 55.982 -53.8869 -176.3066 66.2004 65.9318 -56.4878 -173.9808 -175.3865 62.1938 -55.2992 53.864 176.2635 -66.2148 175.2895 -62.311 55.2107 -66.0483 56.3512 173.8729 53.8684 176.2686 -66.2091 -66.0437 56.3564 173.8787 175.2933 -62.3066 55.2157 -53.8893 -176.3096 66.196 -175.3879 62.1918 -55.3026 65.9311 -56.4892 -173.9836 179.8679 -61.7901 60.7969 -55.6131 62.7289 -174.684 61.2223 179.5643 -57.8486 179.897 -61.7559 60.8326 -55.5886 62.7585 -174.653 61.2456 179.5927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.29319999999984 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/rA:46SSNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s1s15;s2s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.055086 0.000000 4.063330 5.437458 0.000000 5.437082 4.056540 8.011543 0.000000 5.152518 6.748466 1.469683 9.339323 0.000000 4.546322 5.610675 1.469727 7.444904 2.425205 0.000000 5.610486 4.539279 7.444148 1.469588 8.743441 6.648050 0.000000 6.747870 5.146412 9.337641 1.469655 10.701437 8.742579 2.425106 0.000000 6.492758 7.899907 2.474140 10.283983 1.529456 2.900685 9.544142 11.589864 0.000000 6.007001 6.920071 2.473987 8.539628 2.900285 1.529436 7.601683 9.746439 2.504368 0.000000 6.920100 5.999799 8.540230 2.473863 9.749169 7.602717 1.529416 2.900172 10.488781 8.458849 0.000000 7.899675 6.486305 10.283614 2.474227 11.591631 9.544295 2.900744 1.529517 12.436426 10.487078 2.504380 0.000000 6.863367 8.061951 2.922626 9.876358 2.521683 2.521960 8.956129 11.137554 1.524411 1.524405 9.757273 11.852123 0.000000 8.061796 6.856449 9.875455 2.922535 11.138752 8.955694 2.521989 2.521550 11.851785 9.755210 1.524469 1.524292 11.109147 0.000000 2.746696 4.410033 1.462705 7.270555 2.409055 2.408943 6.918957 8.643826 3.773135 3.772943 8.076813 9.641470 4.291498 9.409021 0.000000 4.409257 2.740466 7.269182 1.462781 8.643589 6.918716 2.408858 2.409079 9.640015 8.075293 3.772885 3.773274 9.408379 4.291463 6.455594 0.000000 1.816361 3.002544 2.444167 5.993406 3.755134 2.878730 5.756157 7.305283 4.914822 4.260426 7.053202 8.405052 5.190655 8.276743 1.523498 5.059152 0.000000 3.002054 1.809073 5.994883 2.444190 7.307690 5.758640 2.878685 3.755120 8.406830 7.055004 4.260377 4.914929 8.279234 5.190643 5.061198 1.523503 3.751266 0.000000 5.227642 6.919459 2.111147 9.875936 1.096805 3.376496 9.413648 11.236307 2.140563 3.887374 10.496766 12.208696 3.454610 11.864692 2.646319 9.064106 4.028462 7.699847 0.000000 5.298897 7.021738 2.124712 9.358860 1.098059 2.716684 8.733508 10.768116 2.160866 3.323228 9.623355 11.557931 2.819562 11.070847 2.673458 8.784494 4.106951 7.389273 1.767479 0.000000 4.676454 5.871395 2.127450 7.354452 2.723243 1.097865 6.504371 8.707618 3.330743 2.163027 7.306680 9.380878 2.826048 8.738682 2.673538 6.991342 3.277188 5.767935 3.724791 2.553474 0.000000 4.206286 4.903326 2.138531 6.544174 3.390883 1.092572 5.739647 7.786961 3.875226 2.091817 6.767702 8.625706 3.420720 8.056682 2.703033 6.007160 2.544298 4.967948 4.227375 3.736938 1.768847 0.000000 4.903525 4.199413 6.545262 2.138621 7.789613 5.741462 1.092672 3.390958 8.627800 6.768992 2.091727 3.875366 8.059346 3.420750 6.008596 2.703198 4.966517 2.544454 8.479473 7.717259 5.510905 4.908838 0.000000 5.871144 4.670243 7.350450 2.127441 8.704807 6.501274 1.097954 2.723192 9.376831 7.302283 2.162960 3.330769 8.735360 2.825989 6.988753 2.673554 5.763495 3.277311 9.395784 8.811569 6.508248 5.506484 1.769038 0.000000 7.020954 5.293354 9.354537 2.124730 10.765067 8.730288 2.716702 1.098108 11.552897 9.617985 3.323251 2.160988 11.066602 2.819562 8.782408 2.673419 7.385250 4.106948 11.311228 10.929078 8.812098 7.712701 3.737117 2.553480 0.000000 6.918770 5.222219 9.874914 2.111196 11.237005 9.413448 3.376455 1.096882 12.207522 10.494608 3.887324 2.140627 11.864075 3.454521 9.065124 2.646399 7.698174 4.028471 11.687781 11.315090 9.399270 8.477471 4.227520 3.724829 1.767522 0.000000 6.696999 7.960518 2.767453 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3.351409 9.614405 2.825247 7.595519 2.798065 6.446124 3.716477 10.006387 9.771799 7.639043 6.256844 1.793408 0.000000 7.423111 5.519272 9.849931 2.163001 11.321020 9.457339 2.752368 1.123041 12.124945 10.345391 3.361189 2.183793 11.820832 2.830770 9.186869 2.803093 7.863382 4.287813 11.689952 11.660553 9.771270 8.378848 3.751807 2.562761 0.000000 6.975533 5.148785 10.017626 2.113211 11.435031 9.789504 3.399735 1.106009 12.427858 10.880506 3.930234 2.183978 12.269841 3.502464 9.118720 2.646866 7.835923 3.892179 11.703016 11.688741 10.004862 8.777339 4.219667 3.740975 1.796316 0.000000 6.648615 7.979801 2.762970 10.618595 2.167084 3.346225 10.127799 11.982401 1.107147 2.818857 11.213492 12.964678 2.182158 12.588503 4.094808 9.776839 4.920668 8.746760 2.476588 3.091556 4.041100 4.165296 9.144787 10.101636 12.038469 12.411981 0.000000 7.388656 9.041978 3.446222 11.593907 2.176414 3.926861 11.085562 13.021013 1.107108 3.502398 12.041219 13.898506 2.197246 13.492695 4.638614 10.850421 5.849400 9.679644 2.522356 2.481641 4.159211 4.973019 10.037572 11.193827 13.194106 13.448756 1.788319 0.000000 6.878679 7.785397 3.446879 8.855803 3.929159 2.176464 7.923947 10.197798 3.502029 1.107162 8.648014 10.831875 2.195887 10.084543 4.639692 8.507053 5.147392 7.698801 4.972589 4.169041 2.486938 2.513477 6.928204 7.887851 10.261391 10.900542 3.842076 4.357917 0.000000 6.308268 7.128708 2.765546 8.869619 3.350477 2.167908 8.122959 10.181961 2.820546 1.107069 9.110470 11.041408 2.182274 10.466422 4.097522 8.244826 4.418906 7.453853 4.163134 4.050508 3.093987 2.478751 7.177216 7.977028 10.151085 10.783736 2.654689 3.843408 1.788133 0.000000 7.129541 6.308381 8.868737 2.765536 10.180474 8.121733 2.167915 3.350435 11.040211 9.109586 1.107070 2.820496 10.465014 2.182280 8.243862 4.097570 7.454116 4.419177 10.782486 10.148744 7.974706 7.176600 2.478818 3.093997 4.050487 4.163065 11.318345 12.008363 8.790155 9.346517 0.000000 7.786582 6.878408 8.856051 3.446892 10.197586 7.923835 2.176465 3.929185 10.831981 8.648279 1.107162 3.502025 10.084404 2.195893 8.507113 4.639663 7.699730 5.147584 10.900559 10.260399 7.886711 6.928547 2.513489 2.486967 4.169100 4.972600 11.038502 11.839687 8.184798 8.791253 1.788137 0.000000 9.041934 7.388586 11.594014 3.446237 13.020679 11.085270 3.926843 2.176400 13.898810 12.041665 3.502392 1.107108 13.492750 2.197246 10.849929 4.638591 9.680250 5.849453 13.448682 13.192722 11.192275 10.037673 4.973017 4.159157 2.481603 2.522348 13.953372 14.935286 11.839857 12.009906 3.843365 4.357923 0.000000 7.979856 6.648911 10.617818 2.763036 11.981037 10.126676 3.346241 2.167094 12.963809 11.212938 2.818840 1.107147 12.587432 2.182162 9.775683 4.094938 8.746926 4.920888 12.410855 12.036091 10.099290 9.144216 4.165344 4.041089 3.091550 2.476589 13.132035 13.952136 11.037726 11.318826 2.654627 3.842051 1.788312 0.000000 8.064267 9.292775 3.942273 11.087474 3.506443 3.504668 10.292536 12.454472 2.194234 2.194070 11.120998 13.208000 1.106383 12.554840 5.400741 10.539523 6.269914 9.605037 4.349303 3.845201 3.841784 4.345429 9.283918 10.243196 12.503369 13.065271 2.505975 2.560342 2.560080 2.505908 11.233476 10.713552 14.217484 13.393243 0.000000 7.348695 8.836834 3.379594 10.525252 2.830899 2.828447 9.776430 11.958009 2.181276 2.180863 10.499764 12.617519 1.110013 12.001043 4.625561 10.070415 5.754945 8.981109 3.842819 2.661713 2.655365 3.834969 8.704722 9.917936 12.162703 12.538683 3.094370 2.499633 2.497727 3.094401 10.445401 10.139595 13.676047 12.664511 1.781371 0.000000 9.293430 8.064197 11.087393 3.942311 12.453836 10.292109 3.504655 3.506447 13.207852 11.121133 2.194080 2.194240 12.554473 1.106382 10.539089 5.400741 9.605714 6.270118 13.064871 12.501746 10.241553 9.284014 4.345457 3.841713 3.845178 4.349308 13.393952 14.216981 10.713445 11.234640 2.505958 2.560069 2.560338 2.505997 13.223121 12.603793 0.000000 8.837383 7.348186 10.526085 3.379534 11.958505 9.776857 2.828347 2.830864 12.618604 10.500890 2.180849 2.181276 12.001866 1.110013 10.070683 4.625370 8.982185 5.754928 12.539429 12.162268 9.917198 8.705448 3.834881 2.655207 2.661663 3.842796 12.666429 13.676889 10.140426 10.447533 3.094397 2.497746 2.499655 3.094375 12.605027 12.202239 1.781379 0.000000 2.934024 4.864435 2.170308 7.223645 2.955097 2.663119 7.049229 8.690936 4.354993 4.156613 8.001939 9.524441 4.678955 9.410700 1.119134 6.551575 2.191327 5.132326 3.283949 2.857333 2.532903 2.826107 6.015034 7.514332 9.137526 8.971187 4.838293 5.080514 4.785167 4.653259 7.741113 8.132951 10.585205 9.373745 5.768449 4.683523 10.134150 9.848762 0.000000 2.967578 4.979495 2.108201 8.176303 2.529609 3.391743 8.166727 9.577773 3.984597 4.599066 9.302265 10.601401 4.852824 10.623692 1.106430 7.232739 2.168312 5.854950 2.233567 2.864847 3.675005 3.717593 7.207079 8.509241 9.930005 9.739300 4.200742 4.609745 5.506200 4.815334 9.136187 9.501629 11.608782 10.513918 5.859038 5.112041 11.441964 10.981627 1.789506 0.000000 4.864921 2.933555 7.225118 2.170249 8.692400 7.049988 2.662872 2.955048 9.526226 8.003133 4.156376 4.354878 9.411985 4.678692 6.552577 1.119139 5.133839 2.191346 8.973030 9.138340 7.514272 6.015681 2.825865 2.532527 2.857167 3.284070 9.376107 10.586953 8.133659 7.742988 4.653100 4.784883 5.080384 4.838297 10.135625 9.849540 5.768204 4.683098 6.683543 7.244338 0.000000 4.979046 2.967522 8.176571 2.108265 9.577934 8.166466 3.391719 2.529589 10.601933 9.302484 4.599115 3.984678 10.623867 4.852824 7.232527 1.106426 5.855454 2.168282 9.739777 9.929498 8.508170 7.206869 3.717592 3.674814 2.864589 2.233664 10.515043 11.609226 9.501519 9.137098 4.815478 5.506208 4.609765 4.201011 11.442375 10.981295 5.859104 5.111846 7.243071 7.766748 1.789500 0.000000 2.470446 3.172382 2.789686 5.500250 4.240840 2.910947 5.288268 6.895096 5.204132 4.155148 6.530889 7.928742 5.301396 7.813515 2.205412 4.638851 1.101536 3.529293 4.589416 4.698927 3.480350 2.185980 4.359263 5.484383 7.111000 7.251842 5.225502 6.215982 4.663414 4.126992 6.590241 6.693636 8.920817 8.037051 6.192442 5.710218 8.696713 8.039759 2.571717 3.101612 4.462045 5.408255 0.000000 2.486820 3.368659 2.761211 6.734072 3.953390 3.622844 6.747510 8.017262 4.914109 4.643661 8.106610 9.223661 5.482930 9.274905 2.187512 5.594497 1.100005 4.536585 3.892404 4.686345 4.394841 3.308236 5.936182 6.838807 8.148497 8.208941 4.671322 5.842043 5.448381 4.373540 8.206933 8.343212 10.144920 9.360464 6.311450 6.081291 10.223184 9.439255 3.108142 2.497201 5.317776 6.119771 1.799033 0.000000 3.173360 2.470564 5.499949 2.789496 6.894614 5.287470 2.910922 4.240678 7.928365 6.530294 4.155034 5.203932 7.812844 5.301258 4.638504 2.205434 3.529793 1.101544 7.251637 7.110070 5.482979 4.358604 2.185993 3.480469 4.698861 4.589207 8.037045 8.920356 6.692787 6.590122 4.126795 4.663364 6.215784 5.225269 8.696130 8.038782 6.192312 5.710073 4.460943 5.408149 2.571954 3.101607 2.843222 4.201872 0.000000 3.367887 2.486799 6.732531 2.761557 8.015427 6.745878 3.623483 3.953540 9.222073 8.105279 4.644497 4.914574 9.273308 5.483598 5.592701 2.187518 4.535703 1.100003 8.207199 8.146234 6.836646 5.934889 3.308997 4.395278 4.686351 3.892303 9.359229 10.143175 8.341876 8.206055 4.374529 5.449249 5.842381 4.671948 10.221738 9.437388 6.312260 6.081759 5.315228 6.118035 3.108144 2.496985 4.200737 5.180682 1.799038 0.000000 0.5046106 0.1016275 0.0873593 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= 234 235 235 235 235 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 71336 LenC2= 11645 LenP2D= 34551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.49D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 231 231 231 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1454.35698166833 -1454.07542726959 0.281554398744 -1454.57845002159 -0.503022752001 -1454.76444161027 -0.185991588681 -1454.77288280384 -0.008441193568 -1454.77745579669 -0.004572992849 -1454.77765190113 -0.000196104439 -1454.77768212856 -0.000030227436 -1454.77768407130 -0.000001942738 -1454.77796184583 -0.000277774527 -1454.77796223404 -0.000000388216 -1454.77796219053 0.000000043519 -1454.77796228735 -0.000000096821 -1454.77796228816 -0.000000000812 -1454.77796228822 -0.000000000065 -1454.77796228825 -0.000000000025 -1454.77796229 16 1.450537930453e+03 -6.594006358140e+03 2.102564484661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.01321821e-04 -1.35532150e+00 1.03193229e-03 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 16 16 7 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 -0.037217360 0.027587164 0.053388226 0.035668320 0.029689448 -0.054917631 0.001189166 0.001702988 -0.006821127 -0.001189051 0.001794166 0.006814669 -0.008481659 -0.000074410 -0.010012505 -0.005708320 -0.011542443 -0.015282346 0.005671564 -0.011611276 0.015305947 0.008545686 -0.000005156 0.009961649 -0.003678457 0.000156581 0.000162510 -0.002724010 -0.003699813 0.000647621 0.002755599 -0.003761703 -0.000614007 0.003679897 0.000226130 -0.000204447 -0.002051928 -0.003407887 -0.001020986 0.002004060 -0.003471787 0.001092623 0.002948578 0.005447599 -0.007983991 -0.002609948 0.005440698 0.008048973 -0.005179880 -0.010152419 -0.009151315 0.006219575 -0.011951382 0.010453296 0.000853062 0.007493572 0.000054999 0.001059357 -0.004346033 0.014812526 0.002951831 -0.004643504 0.014595539 0.006813676 0.007061867 -0.000617781 -0.006747318 0.007076688 0.000568583 -0.002999105 -0.004663799 -0.014525415 -0.001094776 -0.004394112 -0.014770296 -0.000875008 0.007452619 -0.000072659 0.000079427 0.003336306 -0.005550391 -0.006500007 0.001210878 0.004100656 0.005152113 -0.005789414 0.000439936 0.000330742 0.003433964 -0.005416795 -0.000318149 0.003464594 0.005382636 -0.005126703 -0.005731702 -0.000428612 0.006478884 0.001192274 -0.004117482 -0.000068239 0.003347298 0.005543644 -0.004414251 -0.005336520 -0.002773208 0.000428111 -0.003314259 0.007568682 0.004415800 -0.005326317 0.002770526 -0.000450823 -0.003347399 -0.007599348 0.004738641 -0.001779043 0.013946076 -0.003732203 0.004554473 -0.000044913 -0.004817106 -0.001794565 -0.013929332 0.003635628 0.004458804 0.000005687 -0.000777940 -0.007723691 -0.002316267 -0.002057625 -0.000144943 -0.003803319 0.000970303 -0.007881010 0.002423368 0.002229845 -0.000233525 0.003885803 0.054917631 0.010367175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1454.81018316505 -1454.81019591584 -0.000012750795 -1454.81019587974 0.000000036103 -1454.81019597586 -0.000000096122 -1454.81019597650 -0.000000000634 -1454.81019597826 -0.000000001760 -1454.81019597831 -0.000000000056 -1454.81019597829 0.000000000021 -1454.81019598 8 1.449016759972e+03 -6.496076670404e+03 2.054712149986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 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 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 -88.093217 -88.093215 -13.989207 -13.989203 -9.926348 -9.926346 -9.920401 -9.920396 -9.916597 -9.916596 -9.916503 -9.916501 -9.890681 -9.890678 -9.890173 -9.890170 -9.889584 -9.889581 -7.692116 -7.692113 -5.716890 -5.716861 -5.711137 -5.711131 -5.700070 -5.700066 -0.841699 -0.841638 -0.737080 -0.726882 -0.711799 -0.690678 -0.677952 -0.677604 -0.643149 -0.604007 -0.572002 -0.560602 -0.558836 -0.547955 -0.527451 -0.518482 -0.489900 -0.489334 -0.445133 -0.439760 -0.423245 -0.422019 -0.401655 -0.399710 -0.397962 -0.395441 -0.378808 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57.413942 57.413261 57.412237 57.412465 57.393617 57.393138 57.387988 57.387302 57.387482 57.386874 57.370160 57.370807 80.072693 80.072626 495.084000 495.143696 1.449016759972D+03 PT4403.900S 2017-07-21T13:09:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S N 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 0.045374 0.046935 -0.042066 -0.041931 -0.387327 -0.361493 -0.361400 -0.387315 -0.403431 -0.418548 -0.418606 -0.403454 -0.410592 -0.410602 -0.290128 -0.290169 -0.751221 -0.754146 0.221454 0.178266 0.178681 0.211938 0.211960 0.178592 0.178238 0.221428 0.211760 0.197292 0.195013 0.211958 0.211952 0.194979 0.197294 0.211781 0.219124 0.194654 0.219120 0.194683 0.192410 0.237065 0.192550 0.237098 0.276246 0.293899 0.276448 0.294238 0.00000 -9.92635 -9.92040 -9.92040 -9.91660 -9.91660 -9.91650 -9.91650 -9.89068 -9.89068 -9.89017 -9.89017 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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 -88.09322 -88.09321 -13.98921 -13.98920 -9.92635 -9.92635 -9.92040 -9.92040 -9.91660 -9.91660 -9.91650 -9.91650 -9.89068 -9.89068 -9.89017 -9.89017 -9.88958 -9.88958 -7.69212 -7.69211 -5.71689 -5.71686 -5.71114 -5.71113 -5.70007 -5.70007 -0.84170 -0.84164 -0.73708 -0.72688 -0.71180 -0.69068 -0.67795 -0.67760 -0.64315 -0.60401 -0.57200 -0.56060 -0.55884 -0.54795 -0.52745 -0.51848 -0.48990 -0.48933 -0.44513 -0.43976 -0.42325 -0.42202 -0.40166 -0.39971 -0.39796 -0.39544 -0.37881 -0.37696 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0.05435 0.00218 -0.00887 0.00085 0.00105 0.01001 0.01386 -0.02876 -0.00153 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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 0.74114 1.22720 0.97946 1.00762 1.08600 0.92415 1.79027 1.80366 1.79796 0.21277 0.21075 0.21187 0.58028 0.75790 0.67701 0.51002 0.75631 0.71084 0.74114 1.22720 0.97946 1.00762 1.08600 0.92415 1.79027 1.80370 1.79790 0.21277 0.21074 0.21188 0.58037 0.75856 0.67627 0.51024 0.75733 0.70961 1.15941 0.83088 0.83052 0.75900 0.89479 0.90776 1.20356 0.04636 0.04957 0.39369 1.15941 0.83088 0.83053 0.75904 0.89478 0.90810 1.20320 0.04635 0.04989 0.39335 1.17436 0.81421 0.73247 0.62607 0.79182 0.92946 0.89968 0.04686 0.18211 0.17635 1.17435 0.81421 0.73170 0.62760 0.91310 0.79805 0.91394 0.15122 0.04293 0.19047 1.17435 0.81421 0.73170 0.62760 0.91314 0.79801 0.91394 0.15129 0.04306 0.19031 1.17436 0.81421 0.73247 0.62607 0.79176 0.92954 0.89966 0.04686 0.18234 0.17614 1.17429 0.81423 0.72425 0.62228 0.89392 0.85836 0.90642 0.15098 0.06573 0.17665 1.17429 0.81423 0.72420 0.62295 0.86013 0.89787 0.90137 0.07383 0.14541 0.17767 1.17429 0.81423 0.72420 0.62295 0.86013 0.89799 0.90124 0.07384 0.14557 0.17749 1.17429 0.81423 0.72425 0.62228 0.89395 0.85844 0.90631 0.15102 0.06589 0.17646 1.17431 0.81429 0.72428 0.61307 0.86860 0.87308 0.91157 0.10194 0.12210 0.19549 1.17431 0.81429 0.72428 0.61307 0.86858 0.87305 0.91162 0.10190 0.12203 0.19560 1.17434 0.81421 0.73242 0.61912 0.86202 0.87793 0.88825 0.04254 0.12260 0.14825 1.17434 0.81421 0.73242 0.61915 0.86201 0.87815 0.88804 0.04253 0.12266 0.14820 1.17439 0.81411 0.72142 0.77907 0.85526 0.86415 0.90104 0.14261 0.21554 0.20609 1.17439 0.81411 0.72142 0.77905 0.85522 0.86455 0.90068 0.14253 0.21598 0.20573 0.51735 0.26844 0.51046 0.31940 0.50996 0.31658 0.51889 0.27839 0.51889 0.27839 0.50996 0.31658 0.51046 0.31940 0.51735 0.26843 0.51200 0.28214 0.51369 0.29305 0.51380 0.29433 0.51197 0.28123 0.51197 0.28123 0.51380 0.29432 0.51369 0.29305 0.51200 0.28213 0.51553 0.26927 0.51299 0.29771 0.51553 0.26927 0.51299 0.29772 0.50995 0.29201 0.51438 0.26457 0.50995 0.29202 0.51438 0.26453 0.51227 0.22735 0.50902 0.20839 0.51227 0.22737 0.50902 0.20838 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 S S N 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 0.014804 0.014795 -0.075533 -0.075528 -0.373397 -0.357567 -0.357598 -0.373412 -0.387104 -0.391953 -0.391949 -0.387117 -0.398721 -0.398717 -0.281690 -0.281717 -0.673682 -0.673655 0.214205 0.170140 0.173462 0.202717 0.202720 0.173462 0.170139 0.214216 0.205859 0.193259 0.191869 0.206793 0.206794 0.191873 0.193262 0.205861 0.215201 0.189291 0.215203 0.189288 0.198036 0.221047 0.198023 0.221089 0.260384 0.282592 0.260360 0.282598 0.00000 2.11973229e-04 -1.28806444e+00 2.42610581e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -3.2739 0.0062 3.2739 -110.1848 -136.1424 -130.1419 -0.0078 -5.3772 0.0168 15.3049 -10.6527 -4.6522 -0.0078 -5.3772 0.0168 0.0776 -143.0404 0.4372 0.0078 -33.4643 0.1427 0.0254 -37.8573 0.2112 -3.8309 -12864.2349 -2785.0519 -434.1466 0.4077 -34.8431 0.5950 2.2467 72.8803 1.9921 -2621.5273 -2325.0927 -517.5470 0.5889 35.3744 0.1374 0 -1454.810196 2.883E-9 4.836E-6 11.3788396,-7.9200072,-3.4588325,-0.0058065,-3.997795,0.01249 C01 [X(C14H28N2S2)] 0.000212 -1.2880644 0.0024261 @ -0.000011085 -0.000005923 0.000010057 0.000007256 -0.000006004 -0.000008737 -0.000006387 0.000005904 -0.000012178 0.000010906 0.000006449 0.000014269 0.000000305 0.000001560 0.000015526 0.000007621 -0.000007892 0.000008120 -0.000007999 -0.000006968 -0.000005671 -0.000003683 0.000001086 -0.000015232 0.000007243 -0.000008438 0.000005767 -0.000003701 -0.000005994 0.000003080 0.000004872 -0.000004685 -0.000005252 -0.000006987 -0.000009739 -0.000005985 -0.000000797 0.000005206 -0.000001297 0.000001771 0.000007123 0.000001556 0.000005651 0.000002737 0.000006538 -0.000008063 -0.000002512 -0.000007384 0.000005259 0.000007920 0.000004483 -0.000001743 0.000007480 -0.000006931 0.000000177 0.000000189 -0.000000729 0.000004715 0.000001257 0.000001591 0.000000119 0.000000581 -0.000001089 -0.000000644 0.000002608 0.000002299 0.000002437 0.000001354 -0.000002057 0.000000106 0.000000427 -0.000000061 -0.000003757 0.000002285 -0.000002774 -0.000000915 0.000000248 0.000000697 -0.000002057 -0.000000618 0.000001499 -0.000000196 0.000003146 0.000003805 0.000002020 0.000002522 0.000002215 -0.000001846 0.000000712 0.000003862 0.000000544 0.000000452 -0.000003165 -0.000002414 0.000002478 -0.000002167 0.000000050 0.000002938 -0.000003880 0.000001300 -0.000001233 -0.000000591 -0.000004708 -0.000000894 0.000004596 0.000001151 -0.000000966 0.000001006 0.000004883 -0.000000805 -0.000004435 -0.000000431 -0.000000957 -0.000001179 -0.000004716 -0.000002740 0.000003490 0.000001647 0.000000879 0.000001738 0.000003774 -0.000001423 -0.000005147 0.000000563 -0.000000132 0.000000313 0.000000584 -0.000002057 -0.000000902 -0.000002310 0.000000737 0.000001370 -0.000002555 0.000001583 -0.000000425 0.000002039 0.000000117 -0.000000608 260.29319999999984 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/rA:46SSNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s1s15;s2s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000145770 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H28N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.29319999999984 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/rA:46SSNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s1s15;s2s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27626.inp" -scrdir="/scratch/" chk=000145770-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 000145770 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 32 32 14 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 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000028 0.000009 0.054137 0.022283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.000130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.5375320734 252 568 252 79 79 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 46 46 46 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 0 260.29319999999984 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/rA:46SSNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s1s15;s2s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267283 0.000000 4.165894 5.684679 0.000000 5.684872 4.165777 8.205009 0.000000 5.239914 6.983437 1.486816 9.631862 0.000000 4.833569 6.071813 1.486231 7.826411 2.453552 0.000000 6.072658 4.833255 7.826871 1.486236 9.257809 7.202232 0.000000 6.983370 5.239759 9.632176 1.486831 11.072702 9.257666 2.453563 0.000000 6.574231 8.099831 2.495824 10.566868 1.542660 2.930230 10.041846 11.980538 0.000000 6.244499 7.301764 2.496679 8.894509 2.933086 1.542222 8.118170 10.267905 2.533265 0.000000 7.302650 6.244348 8.894463 2.496691 10.267384 8.117738 1.542220 2.933094 11.028135 8.989752 0.000000 8.099941 6.574217 10.566775 2.495851 11.979984 10.041358 2.930219 1.542657 12.872629 11.028295 2.533252 0.000000 7.070645 8.415902 2.947066 10.297062 2.542372 2.539866 9.574144 11.700545 1.546118 1.545439 10.420348 12.461632 0.000000 8.416473 7.070453 10.297258 2.947080 11.700282 9.573956 2.539838 2.542372 12.461876 10.420756 1.545442 1.546117 11.878944 0.000000 2.806676 4.625343 1.483756 7.422339 2.472699 2.473581 7.272300 8.855195 3.831354 3.832491 8.374391 9.823012 4.367559 9.735609 0.000000 4.625410 2.806470 7.422743 1.483766 8.855462 7.272154 2.473539 2.472672 9.823602 8.374676 3.832484 3.831366 9.735837 4.367514 6.577671 0.000000 1.906351 3.208230 2.490735 6.234933 3.783392 3.157049 6.204602 7.607383 4.921874 4.442786 7.465040 8.702502 5.333786 8.715294 1.542435 5.240643 0.000000 3.208268 1.906331 6.234376 2.490782 7.606692 6.203627 3.157182 3.783383 8.701969 7.464321 4.442983 4.921978 8.714508 5.333917 5.239908 1.542434 4.006315 0.000000 5.148755 6.976007 2.113198 10.017589 1.106010 3.399724 9.789910 11.435311 2.183980 3.930240 10.880230 12.427561 3.502465 12.269826 2.646823 9.119300 3.892224 7.835486 0.000000 5.519742 7.423103 2.163005 9.848829 1.123044 2.752354 9.456743 11.320106 2.183810 3.361164 10.344037 12.123397 2.830781 11.819624 2.803241 9.186487 4.287914 7.862257 1.796312 0.000000 5.113810 6.529162 2.156312 8.002024 2.742911 1.123427 7.351837 9.463402 3.351449 2.185484 8.104141 10.116195 2.825315 9.613036 2.798207 7.594558 3.716442 6.444595 3.740963 2.562754 0.000000 4.422622 5.322429 2.120864 6.800817 3.404767 1.105019 6.143098 8.211875 3.931122 2.179866 7.104297 9.007300 3.497973 8.534316 2.656833 6.274870 2.784113 5.307994 4.219664 3.751810 1.793414 0.000000 5.323583 4.422324 6.801001 2.120853 8.211750 6.142812 1.105020 3.404771 9.007365 7.104265 2.179890 3.931129 8.534075 3.497973 6.274947 2.656802 5.308862 2.784290 8.777475 8.378122 6.255728 5.102606 0.000000 6.530095 5.113187 8.003483 2.156306 9.464667 7.352813 1.123427 2.742913 10.117895 8.105653 2.185485 3.351409 9.614405 2.825246 7.595519 2.798066 6.446124 3.716477 10.006388 9.771799 7.639043 6.256844 1.793408 0.000000 7.423112 5.519273 9.849932 2.163001 11.321021 9.457339 2.752368 1.123041 12.124945 10.345391 3.361189 2.183792 11.820832 2.830770 9.186869 2.803094 7.863382 4.287814 11.689953 11.660553 9.771269 8.378848 3.751807 2.562762 0.000000 6.975533 5.148785 10.017627 2.113211 11.435031 9.789504 3.399735 1.106009 12.427859 10.880507 3.930234 2.183978 12.269841 3.502465 9.118720 2.646866 7.835923 3.892178 11.703017 11.688741 10.004861 8.777339 4.219667 3.740976 1.796317 0.000000 6.648616 7.979802 2.762970 10.618595 2.167084 3.346224 10.127799 11.982402 1.107147 2.818857 11.213492 12.964678 2.182157 12.588503 4.094808 9.776840 4.920669 8.746761 2.476588 3.091556 4.041100 4.165296 9.144787 10.101636 12.038469 12.411982 0.000000 7.388657 9.041978 3.446222 11.593907 2.176414 3.926861 11.085562 13.021013 1.107108 3.502399 12.041219 13.898506 2.197247 13.492695 4.638615 10.850421 5.849401 9.679645 2.522356 2.481641 4.159212 4.973019 10.037572 11.193828 13.194107 13.448756 1.788320 0.000000 6.878679 7.785397 3.446879 8.855802 3.929159 2.176464 7.923947 10.197798 3.502030 1.107162 8.648014 10.831874 2.195887 10.084543 4.639692 8.507053 5.147392 7.698801 4.972589 4.169041 2.486938 2.513477 6.928204 7.887850 10.261391 10.900542 3.842076 4.357918 0.000000 6.308268 7.128708 2.765546 8.869618 3.350478 2.167908 8.122959 10.181960 2.820547 1.107070 9.110470 11.041407 2.182274 10.466421 4.097522 8.244825 4.418905 7.453853 4.163135 4.050508 3.093987 2.478751 7.177216 7.977027 10.151085 10.783736 2.654690 3.843409 1.788133 0.000000 7.129541 6.308382 8.868738 2.765536 10.180474 8.121733 2.167916 3.350436 11.040211 9.109586 1.107070 2.820496 10.465014 2.182280 8.243861 4.097571 7.454116 4.419177 10.782487 10.148744 7.974706 7.176600 2.478819 3.093998 4.050487 4.163066 11.318345 12.008363 8.790154 9.346517 0.000000 7.786582 6.878408 8.856051 3.446892 10.197586 7.923835 2.176465 3.929186 10.831981 8.648279 1.107162 3.502026 10.084404 2.195893 8.507113 4.639663 7.699730 5.147584 10.900559 10.260399 7.886711 6.928548 2.513490 2.486967 4.169101 4.972601 11.038501 11.839688 8.184798 8.791252 1.788137 0.000000 9.041934 7.388586 11.594014 3.446238 13.020679 11.085270 3.926843 2.176400 13.898811 12.041665 3.502392 1.107108 13.492751 2.197247 10.849929 4.638592 9.680250 5.849453 13.448682 13.192723 11.192275 10.037673 4.973017 4.159158 2.481602 2.522349 13.953373 14.935287 11.839857 12.009905 3.843366 4.357923 0.000000 7.979856 6.648912 10.617818 2.763037 11.981037 10.126676 3.346241 2.167095 12.963809 11.212938 2.818840 1.107148 12.587432 2.182162 9.775683 4.094939 8.746926 4.920888 12.410856 12.036091 10.099290 9.144216 4.165344 4.041090 3.091551 2.476589 13.132035 13.952137 11.037726 11.318826 2.654627 3.842051 1.788313 0.000000 8.064267 9.292775 3.942273 11.087473 3.506443 3.504667 10.292536 12.454471 2.194234 2.194069 11.120997 13.207999 1.106383 12.554839 5.400741 10.539523 6.269913 9.605037 4.349303 3.845201 3.841783 4.345428 9.283918 10.243195 12.503369 13.065270 2.505974 2.560343 2.560080 2.505908 11.233476 10.713551 14.217484 13.393242 0.000000 7.348695 8.836834 3.379594 10.525252 2.830899 2.828447 9.776430 11.958009 2.181276 2.180863 10.499764 12.617519 1.110013 12.001043 4.625561 10.070415 5.754945 8.981110 3.842819 2.661712 2.655366 3.834969 8.704723 9.917936 12.162703 12.538683 3.094369 2.499633 2.497727 3.094401 10.445401 10.139595 13.676047 12.664512 1.781370 0.000000 9.293430 8.064197 11.087394 3.942311 12.453837 10.292109 3.504655 3.506447 13.207852 11.121133 2.194081 2.194240 12.554473 1.106382 10.539089 5.400741 9.605714 6.270118 13.064871 12.501746 10.241553 9.284015 4.345457 3.841713 3.845177 4.349308 13.393952 14.216982 10.713445 11.234640 2.505958 2.560070 2.560338 2.505997 13.223121 12.603793 0.000000 8.837382 7.348186 10.526085 3.379534 11.958505 9.776857 2.828346 2.830864 12.618604 10.500890 2.180849 2.181276 12.001865 1.110013 10.070683 4.625371 8.982184 5.754928 12.539429 12.162267 9.917198 8.705448 3.834881 2.655207 2.661663 3.842797 12.666429 13.676889 10.140426 10.447532 3.094397 2.497746 2.499655 3.094375 12.605027 12.202239 1.781379 0.000000 2.934024 4.864435 2.170307 7.223646 2.955097 2.663119 7.049230 8.690936 4.354992 4.156613 8.001939 9.524441 4.678955 9.410700 1.119134 6.551575 2.191327 5.132327 3.283949 2.857332 2.532903 2.826107 6.015034 7.514332 9.137526 8.971187 4.838293 5.080514 4.785167 4.653259 7.741114 8.132951 10.585205 9.373746 5.768448 4.683523 10.134151 9.848762 0.000000 2.967579 4.979495 2.108201 8.176303 2.529608 3.391742 8.166727 9.577773 3.984597 4.599066 9.302265 10.601401 4.852824 10.623691 1.106430 7.232739 2.168312 5.854950 2.233568 2.864847 3.675005 3.717592 7.207078 8.509241 9.930006 9.739300 4.200743 4.609745 5.506199 4.815335 9.136187 9.501628 11.608782 10.513918 5.859038 5.112041 11.441964 10.981627 1.789505 0.000000 4.864921 2.933555 7.225119 2.170249 8.692400 7.049988 2.662872 2.955048 9.526226 8.003133 4.156376 4.354878 9.411985 4.678692 6.552577 1.119139 5.133839 2.191346 8.973031 9.138340 7.514271 6.015681 2.825864 2.532528 2.857167 3.284070 9.376108 10.586954 8.133659 7.742988 4.653100 4.784883 5.080385 4.838297 10.135625 9.849540 5.768204 4.683098 6.683543 7.244338 0.000000 4.979046 2.967522 8.176572 2.108265 9.577934 8.166466 3.391719 2.529588 10.601933 9.302484 4.599114 3.984678 10.623868 4.852823 7.232527 1.106425 5.855454 2.168282 9.739777 9.929498 8.508170 7.206869 3.717591 3.674814 2.864589 2.233663 10.515043 11.609227 9.501519 9.137098 4.815478 5.506208 4.609765 4.201011 11.442375 10.981296 5.859103 5.111846 7.243072 7.766748 1.789500 0.000000 2.470446 3.172382 2.789686 5.500250 4.240841 2.910947 5.288268 6.895096 5.204132 4.155148 6.530888 7.928742 5.301397 7.813515 2.205412 4.638850 1.101536 3.529294 4.589416 4.698927 3.480350 2.185980 4.359263 5.484383 7.111000 7.251842 5.225503 6.215982 4.663414 4.126993 6.590241 6.693636 8.920817 8.037051 6.192442 5.710219 8.696713 8.039759 2.571717 3.101612 4.462045 5.408255 0.000000 2.486820 3.368659 2.761212 6.734071 3.953390 3.622844 6.747510 8.017261 4.914109 4.643662 8.106610 9.223661 5.482931 9.274904 2.187512 5.594496 1.100005 4.536585 3.892405 4.686345 4.394842 3.308235 5.936182 6.838807 8.148496 8.208941 4.671323 5.842044 5.448381 4.373540 8.206932 8.343211 10.144920 9.360464 6.311450 6.081291 10.223184 9.439255 3.108142 2.497202 5.317776 6.119771 1.799033 0.000000 3.173361 2.470564 5.499950 2.789496 6.894614 5.287471 2.910922 4.240678 7.928366 6.530294 4.155033 5.203931 7.812844 5.301257 4.638504 2.205433 3.529793 1.101544 7.251638 7.110070 5.482979 4.358604 2.185992 3.480469 4.698860 4.589207 8.037046 8.920357 6.692787 6.590122 4.126794 4.663363 6.215784 5.225268 8.696129 8.038783 6.192311 5.710072 4.460944 5.408150 2.571954 3.101607 2.843222 4.201872 0.000000 3.367887 2.486799 6.732532 2.761557 8.015427 6.745878 3.623483 3.953540 9.222073 8.105279 4.644496 4.914574 9.273308 5.483598 5.592700 2.187517 4.535703 1.100002 8.207199 8.146233 6.836645 5.934889 3.308996 4.395277 4.686351 3.892303 9.359229 10.143175 8.341875 8.206054 4.374528 5.449249 5.842381 4.671948 10.221738 9.437388 6.312260 6.081759 5.315228 6.118035 3.108143 2.496985 4.200737 5.180681 1.799038 0.000000 C14H28N2S2 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 0 260.29319999999984 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,15,16,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/rA:46SSNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s1s15;s2s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5046105 0.1016275 0.0873593 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= 14878 NPrTT= 71336 LenC2= 11645 LenP2D= 34551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.49D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 231 231 231 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1454.41646630713 -1454.16673496321 0.249731343915 -1454.61532564101 -0.448590677800 -1454.79615400540 -0.180828364390 -1454.80531756435 -0.009163558946 -1454.80980300030 -0.004485435955 -1454.81003218190 -0.000229181598 -1454.81007716911 -0.000044987206 -1454.81007963146 -0.000002462349 -1454.81018474571 -0.000105114250 -1454.81018502329 -0.000000277586 -1454.81018489933 0.000000123962 -1454.81018523722 -0.000000337887 -1454.81018524023 -0.000000003013 -1454.81018524056 -0.000000000327 -1454.81018524060 -0.000000000048 -1454.81018524065 -0.000000000040 -1454.81018524 17 1.449016816761e+03 -6.496076689919e+03 2.054712155844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229893. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.04D+02 7.81D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 8.41D+01 2.45D+00. 138 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 6.09D-01 1.57D-01. 138 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.85D-04 1.41D-03. 59 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.06D-08 8.56D-06. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 4.32D-13 9.55D-08. 1 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.86D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 615 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.568 0.003 192.928 7.056 0.006 155.289 389.462 0.018 301.929 31.847 0.010 294.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3110.800S 2017-07-21T13:23:07.000+02:00 -88.09321 -88.09321 -13.98921 -13.98920 -9.92635 -9.92635 -9.92040 -9.92040 -9.91660 -9.91660 -9.91650 -9.91650 -9.89068 -9.89068 -9.89017 -9.89017 -9.88958 -9.88958 -7.69211 -7.69211 -5.71689 -5.71686 -5.71114 -5.71113 -5.70007 -5.70006 -0.84170 -0.84164 -0.73708 -0.72688 -0.71180 -0.69068 -0.67795 -0.67760 -0.64315 -0.60401 -0.57200 -0.56060 -0.55884 -0.54795 -0.52745 -0.51848 -0.48990 -0.48933 -0.44513 -0.43976 -0.42325 -0.42202 -0.40165 -0.39971 -0.39796 -0.39544 -0.37881 -0.37696 -0.37452 -0.36655 -0.36349 -0.36109 -0.34304 -0.34098 -0.33676 -0.33311 -0.32169 -0.31101 -0.30777 -0.30249 -0.30095 -0.30066 -0.28078 -0.28051 -0.27684 -0.27182 -0.27118 -0.27013 -0.26620 -0.20014 -0.19643 -0.16548 -0.16396 -0.09134 0.01243 0.01305 0.07611 0.08630 0.09030 0.09385 0.09461 0.10149 0.10170 0.10374 0.10871 0.11707 0.12590 0.12631 0.13013 0.13193 0.13385 0.13778 0.14307 0.14597 0.15524 0.15543 0.16447 0.16717 0.16893 0.17028 0.18287 0.18529 0.18747 0.18890 0.19845 0.19927 0.20165 0.20175 0.20263 0.20321 0.20994 0.21467 0.21525 0.21997 0.22314 0.22609 0.23374 0.23783 0.24113 0.24416 0.26102 0.26657 0.27488 0.27860 0.29544 0.29888 0.30089 0.30871 0.31251 0.32702 0.32913 0.34190 0.34537 0.34557 0.34736 0.35886 0.35977 0.36706 0.36896 0.37602 0.38082 0.39007 0.40262 0.42456 0.42663 0.42885 0.43928 0.44219 0.44711 0.46002 0.47079 0.48016 0.48098 0.48324 0.49309 0.49968 0.50331 0.50838 0.53981 0.54288 0.54523 0.55053 0.61384 0.61692 0.63195 0.64043 0.66301 0.69068 0.72206 0.74684 0.75446 0.81368 0.82174 0.82298 0.84155 0.84221 0.85658 0.87032 0.89207 0.90310 0.92958 0.93926 0.95113 0.95446 0.95778 0.96060 0.98294 1.00478 1.00619 1.00830 1.01235 1.02147 1.06190 1.06798 1.09457 1.09561 1.10700 1.10868 1.10926 1.11029 1.13646 1.13669 1.13774 1.14072 1.16550 1.16694 1.19322 1.19433 1.21489 1.21539 1.23866 1.27400 1.34208 1.34952 1.39031 1.39356 1.45625 1.45840 1.55978 1.55993 5.10625 5.13623 5.13701 5.15061 5.19391 5.25999 7.31963 7.37769 22.47402 22.47484 22.54242 22.54377 22.58297 22.58364 22.60365 22.60375 22.64233 22.64359 22.67061 22.67095 22.67316 22.67348 31.54546 31.54616 191.54603 191.60050 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 S S N 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 0.014800 0.014791 -0.075544 -0.075535 -0.373379 -0.357564 -0.357600 -0.373389 -0.387107 -0.391943 -0.391931 -0.387121 -0.398718 -0.398717 -0.281697 -0.281726 -0.673659 -0.673636 0.214203 0.170135 0.173457 0.202717 0.202722 0.173456 0.170133 0.214213 0.205858 0.193259 0.191868 0.206788 0.206786 0.191869 0.193263 0.205860 0.215199 0.189288 0.215200 0.189285 0.198037 0.221048 0.198024 0.221090 0.260379 0.282588 0.260357 0.282596 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 S S N N C C C C C C C C C C C C C C 0.014800 0.014791 -0.075544 -0.075535 0.010959 0.018609 0.018577 0.010957 0.012010 0.006713 0.006725 0.012002 0.005769 0.005768 0.137387 0.137387 -0.130692 -0.130683 0.00000 3.11067899e-04 1.28808006e+00 -1.94273694e-04 2.74568380e+02 3.49417104e-03 1.92927900e+02 7.05631969e+00 5.76451161e-03 1.55288822e+02 -4.3055 -1.1304 -0.9725 0.0012 0.0016 0.0025 7.8374 26.0908 26.3184 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4124 25.2300 25.8186 41.4061 46.6405 57.0696 84.3603 91.5458 98.3016 124.8561 140.6543 166.7954 218.1713 222.0944 226.1826 240.8836 243.8737 308.9138 309.3310 364.8137 368.3377 395.4486 397.4764 424.6864 440.4682 449.1704 449.2499 452.9455 551.7774 551.7877 684.1003 686.4872 762.5380 764.1461 779.4429 780.2126 805.7339 805.8155 852.1690 852.1884 856.0414 856.1203 904.3602 904.4124 958.6538 958.7015 989.3072 989.5726 992.9013 995.5800 1036.6064 1037.8629 1049.9875 1050.4002 1073.0033 1073.9840 1100.4003 1100.7544 1120.0607 1120.2259 1149.3650 1149.5126 1155.3059 1155.6606 1159.9381 1160.8149 1223.1533 1225.8524 1250.2561 1256.2774 1259.8514 1259.9329 1266.2069 1266.2271 1287.0740 1287.3214 1297.0108 1297.0393 1329.1893 1329.2610 1340.6464 1340.9818 1342.0928 1342.1790 1350.0705 1350.1069 1365.7215 1365.9213 1388.6854 1388.8839 1447.0782 1448.4484 1452.5561 1452.5968 1461.4435 1461.5078 1463.5940 1463.6836 1466.9652 1467.1827 1473.6177 1473.6258 1483.0710 1483.1415 2821.2961 2821.3548 2830.6344 2830.7840 2869.0430 2869.2199 2967.9608 2967.9826 2986.4423 2986.4995 2986.9165 2986.9508 3023.1189 3023.1417 3027.7412 3027.7701 3032.5633 3032.7533 3037.7912 3037.7961 3044.9517 3045.0633 3047.2507 3047.2614 3056.1506 3056.2015 3126.7747 3127.0628 4.7081 3.0629 2.7881 3.7024 3.7266 3.8146 4.7140 2.5225 2.7929 3.1462 3.8186 5.0186 2.9625 2.7644 5.7552 1.9286 2.0731 2.1021 2.1078 2.6238 2.4288 2.1115 2.1836 6.1988 3.3437 2.9105 2.9126 5.0868 1.8082 1.8264 5.2243 5.1740 3.3731 3.5067 1.1874 1.1996 1.4518 1.4534 2.4858 2.4844 1.5056 1.5097 2.3059 2.3066 1.3048 1.3049 2.5981 2.6069 1.3776 1.3937 3.1275 3.0507 2.2563 2.2921 1.4985 1.4884 2.1607 2.1685 2.5432 2.5516 1.3165 1.3155 1.8466 1.8432 1.4147 1.4197 1.3851 1.3742 1.4649 1.4578 1.2620 1.2655 1.1745 1.1752 1.2601 1.2508 1.3463 1.3484 1.2672 1.2680 1.3781 1.3725 1.4454 1.4522 1.4710 1.4710 1.3836 1.3820 1.4011 1.3988 1.0833 1.0840 1.0896 1.0896 1.0871 1.0872 1.0845 1.0843 1.0875 1.0871 1.0904 1.0907 1.0954 1.0953 1.0715 1.0715 1.0701 1.0700 1.0698 1.0697 1.0627 1.0627 1.0621 1.0621 1.0604 1.0604 1.0886 1.0886 1.0872 1.0873 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