Gaussian 09 GINC-KIMIK2033 CBGUSER 000210343 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2840999999998 0 1 AuxInfo=1/0/N:17,16,13,11,12,18,15,9,10,19,20,14,21,8,7,4,5,6,3,1,2/E:(4,5)(8,9)(17,18)/CRV:17.1,18.1/rA:50SSOOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s3;s8;s8;s9;s10;s11s12;s3;s14;s15;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12753.inp" -scrdir="/scratch/" chk=000210343.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 000210343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 2 21 4 5 6 8 14 50 19 20 45 9 10 22 11 23 24 12 25 26 13 27 28 13 29 30 31 32 15 33 34 16 35 36 17 37 38 18 39 40 19 41 42 43 44 21 46 47 48 49 2.0565 1.8218 1.6789 1.422 1.4243 1.4509 1.4471 0.9718 1.4967 1.4966 1.0271 1.5363 1.5373 1.1099 1.5321 1.1084 1.1055 1.5329 1.1037 1.1079 1.5354 1.1063 1.107 1.5355 1.107 1.1062 1.1073 1.1055 1.5298 1.103 1.103 1.5315 1.1083 1.1088 1.5349 1.1075 1.1077 1.5334 1.1078 1.1075 1.5372 1.1068 1.1095 1.1133 1.1115 1.5273 1.1144 1.1163 1.1101 1.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 1 1 1 4 4 5 8 2 19 19 20 3 3 3 9 9 10 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 13 13 29 11 11 11 12 12 31 3 3 3 15 15 33 14 14 14 16 16 35 15 15 15 17 17 37 16 16 16 18 18 39 17 17 17 19 19 41 7 7 7 18 18 43 7 7 7 21 21 46 1 1 1 20 20 48 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 4 5 6 5 6 6 14 50 20 45 45 9 10 22 10 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 12 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 18 43 44 43 44 44 21 46 47 46 47 47 20 48 49 48 49 49 102.5921 97.5395 109.8281 109.8767 106.659 105.5132 123.9736 115.04 117.2377 111.8001 109.7077 109.4158 102.6279 109.5075 109.2258 112.2753 111.5273 111.2948 110.6654 109.0692 109.742 110.734 110.9899 105.5011 110.6119 110.484 108.944 110.4265 110.45 105.8101 111.3539 109.6681 109.9059 109.9178 109.8494 106.0053 111.3543 109.8788 109.7513 109.7998 109.877 106.0406 111.3247 109.6382 109.9715 109.652 109.9702 106.1503 103.4666 108.7375 109.5595 112.472 112.5018 109.8489 111.303 109.2893 109.1293 110.9385 110.9341 105.0427 111.1704 109.9838 110.0001 109.8478 109.7819 105.9232 111.2828 109.7451 109.7994 109.9664 110.0853 105.817 110.9752 110.0594 110.2047 110.3559 109.4249 105.6882 109.1163 107.7199 113.0836 109.8499 110.2036 106.7883 107.0087 108.9423 113.2427 110.2708 111.1199 106.2591 109.6556 110.9615 106.8502 112.3366 110.8767 105.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 21 21 21 2 2 2 1 5 6 14 14 14 8 8 8 20 20 20 45 45 45 19 19 19 45 45 45 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 16 16 16 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 7 7 7 46 46 46 47 47 47 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 2 2 21 21 21 4 4 4 8 8 8 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 4 5 6 20 48 49 50 50 50 9 10 22 15 33 34 18 43 44 18 43 44 21 46 47 21 46 47 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 7 43 44 7 43 44 7 43 44 1 48 49 1 48 49 1 48 49 -72.3411 38.46 178.1026 81.608 -43.0722 -158.156 -133.6068 113.0178 -20.4863 -162.1504 78.4119 -43.7009 171.6125 -68.6343 51.433 -175.045 65.7444 -52.0173 -53.4728 -172.6834 69.555 -166.4348 -47.2235 70.7821 71.8247 -168.9641 -50.9585 -172.6387 -50.5841 64.5342 -55.1498 66.9048 -177.9769 70.5448 -167.4006 -52.2823 168.4392 -68.9761 46.8547 55.1263 177.711 -66.4582 -70.695 51.8898 167.7205 55.0265 176.9095 -66.9329 -66.0471 55.8359 171.9936 177.1253 -60.9917 55.1659 -55.0054 66.873 -176.894 -177.6236 -55.7452 60.4878 65.6867 -172.4349 -56.202 -55.7947 65.7136 -177.9326 -177.5329 -56.0245 60.3292 66.1973 -172.2943 -55.9406 55.8008 -65.6995 177.9395 -66.1234 172.3763 56.0153 177.6166 56.1162 -60.2447 177.9132 -59.2081 55.1502 60.7511 -176.3702 -62.012 -63.9345 58.9442 173.3024 179.7927 -58.3195 57.9772 57.8657 179.7534 -63.9499 -58.4875 63.4002 179.6969 179.8672 -58.1831 57.7301 57.9004 179.85 -64.2368 -58.1902 63.7594 179.6726 179.8944 -57.6544 58.521 58.0733 -179.4755 -63.3001 -58.134 64.3172 -179.5074 -176.2789 -58.4002 58.9911 61.4422 179.3208 -63.2878 -54.4487 63.4299 -179.1787 177.1638 -58.9568 59.4108 58.814 -177.3066 -58.939 -58.7423 65.1371 -176.4953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 89779 LenC2= 12056 LenP2D= 36447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.61D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00274 0.00307 0.00331 0.00345 0.00370 0.00381 0.00406 0.00474 0.00510 0.00514 0.00593 0.00613 0.00644 0.01015 0.01109 0.01375 0.01850 0.01935 0.03463 0.03495 0.03531 0.03674 0.03745 0.03919 0.04032 0.04127 0.04333 0.04539 0.04729 0.04786 0.04792 0.04797 0.04804 0.04820 0.04861 0.04889 0.05337 0.05452 0.05516 0.05540 0.05564 0.05715 0.05826 0.05925 0.05939 0.06041 0.07318 0.07972 0.08035 0.08047 0.08106 0.08113 0.08283 0.08333 0.08339 0.08371 0.08416 0.08695 0.09091 0.09140 0.10320 0.11068 0.11717 0.12037 0.12059 0.12191 0.12213 0.12232 0.12266 0.12570 0.12654 0.12902 0.13242 0.13598 0.14052 0.14642 0.15860 0.16156 0.16366 0.18047 0.18801 0.19579 0.20923 0.21544 0.21902 0.21906 0.21943 0.22018 0.22268 0.22655 0.22903 0.23266 0.23809 0.26253 0.27427 0.27547 0.27828 0.28696 0.28765 0.28974 0.28990 0.29102 0.29253 0.29427 0.29672 0.30894 0.31277 0.31943 0.32072 0.32246 0.32415 0.32527 0.32594 0.32657 0.32684 0.32718 0.32762 0.32778 0.32812 0.32822 0.32847 0.32863 0.32890 0.32896 0.32922 0.32930 0.32967 0.32983 0.33010 0.33044 0.33074 0.33105 0.33245 0.33356 0.33562 0.33900 0.34983 0.38665 0.41259 0.43452 0.52794 0.59459 1.07421 RFO step: Lambda=-1.86364886D-08. 1 2 0.00086449 0.00000052 0.00000034 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 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 4.69598 3.53057 3.52295 3.07219 3.05699 2.78989 2.77375 1.89677 2.78619 2.77257 1.94260 2.90626 2.92198 2.11225 2.92579 2.09401 2.08939 2.92863 2.09213 2.09514 2.92495 2.09159 2.09760 2.92414 2.09800 2.09187 2.09665 2.09237 2.89714 2.10204 2.10710 2.92029 2.09221 2.09277 2.92002 2.09796 2.09791 2.91937 2.09715 2.09702 2.91207 2.09918 2.09270 2.09454 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1.90508 1.92321 1.86646 1.87630 1.93300 1.91779 1.92443 1.93031 1.88248 1.96577 1.89558 1.89348 1.92257 1.92120 1.86201 1.96707 1.91306 1.91250 1.90705 1.90478 1.85605 1.97166 1.90415 1.90623 1.90874 1.91354 1.85591 1.96451 1.90592 1.92060 1.90977 1.89793 1.86230 1.94626 1.88199 1.95345 1.91352 1.90804 1.85811 1.89824 1.88576 1.99392 1.91589 1.90365 1.86542 1.95194 1.86420 1.87592 1.93055 1.95265 1.88475 -1.79403 0.14319 2.51131 1.76427 -0.35017 -2.36921 -2.78711 1.57237 -0.67946 -2.93304 1.21979 -0.88332 2.92699 -1.25275 0.82527 3.05093 0.94934 -1.08860 -0.83271 -2.93430 1.31095 -2.85335 -0.77456 1.29878 1.03167 3.11046 -1.09939 -3.12440 -1.01472 1.01360 -0.97653 1.13315 -3.12172 1.11689 -3.05662 -1.02830 3.05982 -1.09164 0.95687 0.98005 3.11177 -1.12290 -1.12027 1.01145 3.05996 0.96548 3.10349 -1.14219 -1.12551 1.01249 3.05000 3.09212 -1.05306 0.98445 -0.97547 1.13041 -3.11606 -3.11510 -1.00922 1.02749 1.11003 -3.06727 -1.03056 -0.95740 1.14395 -3.09360 -3.08902 -0.98767 1.05797 1.15364 -3.02820 -0.98256 0.96545 -1.13638 3.10209 -1.14244 3.03891 0.99420 3.09925 0.99742 -1.04729 3.12281 -1.02594 0.99160 1.01396 -3.13479 -1.11726 -1.06659 1.06785 3.08538 3.13270 -1.02254 1.00807 1.01354 3.14149 -1.11109 -1.03500 1.09294 3.12355 -3.12534 -0.99851 1.02336 1.02651 -3.12985 -1.10797 -0.99634 1.13049 -3.13082 3.13131 -1.02726 1.01141 1.00706 3.13168 -1.11284 -1.02149 1.10312 -3.14140 -3.13506 -1.05208 0.97871 1.02569 3.10867 -1.14373 -1.00230 1.08068 3.11146 3.04443 -1.16319 0.93883 0.98461 3.06017 -1.12100 -1.05382 1.02175 3.12377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.006942 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.309346e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 2 21 4 5 6 8 14 50 19 20 45 9 10 22 11 23 24 12 25 26 13 27 28 13 29 30 31 32 15 33 34 16 35 36 17 37 38 18 39 40 19 41 42 43 44 21 46 47 48 49 2.485 1.8683 1.8643 1.6257 1.6177 1.4763 1.4678 1.0037 1.4744 1.4672 1.028 1.5379 1.5462 1.1178 1.5483 1.1081 1.1057 1.5498 1.1071 1.1087 1.5478 1.1068 1.11 1.5474 1.1102 1.107 1.1095 1.1072 1.5331 1.1123 1.115 1.5454 1.1072 1.1074 1.5452 1.1102 1.1102 1.5449 1.1098 1.1097 1.541 1.1108 1.1074 1.1084 1.1181 1.5407 1.1068 1.1148 1.1108 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 1 1 1 4 4 5 8 2 19 19 20 3 3 3 9 9 10 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 13 13 29 11 11 11 12 12 31 3 3 3 15 15 33 14 14 14 16 16 35 15 15 15 17 17 37 16 16 16 18 18 39 17 17 17 19 19 41 7 7 7 18 18 43 7 7 7 21 21 46 1 1 1 20 20 48 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 4 5 6 5 6 6 14 50 20 45 45 9 10 22 10 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 12 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 18 43 44 43 44 44 21 46 47 46 47 47 20 48 49 48 49 49 94.4547 96.7147 106.9077 116.748 107.8531 107.3573 118.7139 114.3643 107.0393 117.9902 113.7736 113.9694 106.1575 112.8132 108.6283 111.2256 109.3011 108.6327 111.2935 108.1404 109.1846 109.9573 111.0269 107.1047 110.7886 110.6622 108.1939 109.8818 109.8666 107.369 111.3605 109.7317 109.4627 110.3657 109.1322 106.6691 111.3189 109.3342 109.7956 109.1389 110.4715 106.6615 111.021 109.1996 110.2352 109.1531 110.1919 106.9406 107.5035 110.7513 109.8814 110.2627 110.5987 107.859 112.6297 108.6083 108.4888 110.1563 110.0761 106.6854 112.7055 109.6102 109.5788 109.2655 109.135 106.3439 112.9663 109.1 109.2194 109.3635 109.638 106.3359 112.5594 109.2001 110.0423 109.422 108.7425 106.7019 111.5107 107.8287 111.9232 109.637 109.3248 106.4633 108.7602 108.0456 114.2421 109.774 109.0712 106.8812 111.8342 106.8078 107.4835 110.6119 111.8781 107.9947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 21 21 21 2 2 2 1 5 6 14 14 14 8 8 8 20 20 20 45 45 45 19 19 19 45 45 45 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 16 16 16 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 7 7 7 46 46 46 47 47 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 2 2 21 21 21 4 4 4 8 8 8 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 4 5 6 20 48 49 50 50 50 9 10 22 15 33 34 18 43 44 18 43 44 21 46 47 21 46 47 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 7 43 44 7 43 44 7 43 44 1 48 49 1 48 49 1 48 -102.8133 8.1904 143.8757 101.0662 -20.078 -135.7673 -159.5775 90.2056 -38.8073 -168.0762 69.8653 -50.6366 167.6997 -71.7816 47.2802 174.8038 54.3927 -62.3731 -47.733 -168.144 75.0902 -163.4969 -44.3903 74.4033 59.1195 178.2261 -62.9803 -179.0158 -58.1398 58.0723 -55.9519 64.9242 -178.8637 63.9942 -175.1298 -58.9177 175.3115 -62.5522 54.8207 56.1525 178.2888 -64.3382 -64.1891 57.9472 175.3202 55.318 177.8159 -65.4432 -64.4862 58.0117 174.7526 177.1662 -60.3359 56.4051 -55.8916 64.766 -178.5399 -178.4828 -57.8251 58.8689 63.5994 -175.7429 -59.0489 -54.8543 65.5437 -177.2494 -176.9865 -56.5884 60.6185 66.1006 -173.5013 -56.2945 55.3175 -65.1082 177.7377 -65.4549 174.1194 56.9653 177.5761 57.1504 -60.0036 178.9253 -58.7799 56.8163 58.0985 -179.6068 -64.0105 -61.1098 61.185 176.7812 179.4861 -58.5919 57.7533 58.0677 179.9897 -63.6651 -59.3056 62.6164 178.9616 -179.0802 -57.2212 58.6241 58.8033 -179.3377 -63.4924 -57.0965 64.7625 -179.3922 179.4037 -58.8638 57.9425 57.6932 179.4256 -63.768 -58.5352 63.1973 -179.9964 -179.6305 -60.2869 56.0721 58.7632 178.1068 -65.5342 -57.4322 61.9114 178.2704 174.425 -66.6602 53.7842 56.4061 175.3208 -64.2348 -60.3885 58.5262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:17,16,13,11,12,18,15,9,10,19,20,14,21,8,7,4,5,6,3,1,2/E:(4,5)(8,9)(17,18)/CRV:17.1,18.1/rA:50SSOOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s3;s8;s8;s9;s10;s11s12;s3;s14;s15;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056543 0.000000 12.592342 13.208691 0.000000 2.820339 1.678945 12.180298 0.000000 2.869743 1.422014 13.045500 2.491956 0.000000 2.872239 1.424292 14.480960 2.475202 2.512832 0.000000 4.067232 4.866605 8.657703 4.425751 4.770451 6.212246 0.000000 13.921967 14.552645 1.450889 13.564595 14.332519 15.846976 9.943262 0.000000 14.768956 15.445979 2.332359 14.374545 15.337248 16.689489 10.896665 1.536301 0.000000 14.505444 14.952164 2.440881 13.950025 14.622643 16.261605 10.483411 1.537276 2.552232 0.000000 16.244492 16.914515 3.717131 15.859420 16.761917 18.173398 12.333696 2.523644 1.532073 2.970188 0.000000 16.007542 16.468460 3.786100 15.478919 16.115614 17.784545 11.973195 2.524314 2.969647 1.532905 2.535775 0.000000 16.751552 17.263763 4.199094 16.193583 17.015749 18.540130 12.777312 2.947743 2.533361 2.534141 1.535426 1.535531 0.000000 11.544287 12.168645 1.447118 11.250828 11.919618 13.486234 7.530938 2.444698 3.669419 3.113672 4.937081 4.542397 5.300357 0.000000 10.256187 10.898676 2.337823 9.915855 10.761727 12.177815 6.326872 3.695237 4.591706 4.437101 6.029287 5.913697 6.510242 1.529768 0.000000 9.026337 9.673523 3.728452 8.825376 9.446737 11.001269 5.003852 4.951414 6.015633 5.531872 7.392085 7.007185 7.795129 2.527409 1.531453 0.000000 7.729108 8.405174 4.865793 7.482884 8.328554 9.685156 3.837715 6.213562 7.085626 6.857942 8.545731 8.359763 9.026943 3.890673 2.529614 1.534867 0.000000 6.509254 7.195296 6.207922 6.472011 7.008743 8.535162 2.471817 7.477172 8.470694 8.023679 9.888068 9.511053 10.310991 5.060357 3.893039 2.532954 1.533440 0.000000 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9.337394 9.873274 11.989086 11.366473 11.243827 11.819236 12.129561 12.955060 7.035697 6.805496 5.158097 5.483429 4.789996 4.425103 2.584999 3.158533 3.095941 2.511653 0.000000 5.645057 6.472874 7.619909 6.186877 5.948819 8.087999 2.157529 9.008480 9.937869 9.581919 11.404542 11.093602 11.873731 6.645057 5.244756 4.231490 2.781484 2.182926 1.118095 2.857733 4.303428 9.181028 9.883757 9.743376 9.139717 9.526434 12.100250 11.621814 11.292687 11.601079 11.923312 12.930937 6.800036 7.033149 5.423011 5.151517 4.437998 4.761309 3.092888 2.555120 2.548597 3.092479 1.783557 0.000000 4.480741 5.072704 8.945681 5.523313 4.188039 6.604459 1.027980 10.161242 11.333909 10.547641 12.674189 11.971811 12.994992 7.687932 6.575412 5.154625 4.143966 2.673473 2.110104 2.105898 2.696217 10.150078 11.431912 11.238908 9.871937 10.642792 13.510317 12.755505 12.015534 12.371015 13.167261 13.983093 7.649522 7.824650 6.916716 6.760329 5.068759 5.281250 4.661069 4.399877 2.487570 2.920459 2.984280 2.603365 0.000000 2.984210 4.688701 10.037628 4.720876 4.806053 6.150119 2.093728 11.356683 12.279114 12.079903 13.704230 13.522744 14.318667 9.003750 7.642465 6.515024 5.115238 4.090908 2.665400 1.106797 2.179995 11.318459 12.377937 11.927902 11.600202 12.185013 14.396825 13.753950 13.554372 14.104556 14.501935 15.332498 9.293071 9.117571 7.566114 7.804382 6.882151 6.621172 4.993074 5.320958 4.641885 4.261373 2.408092 3.035840 2.988027 0.000000 3.011790 3.669566 10.443105 3.468248 3.535438 5.265364 2.176831 11.794249 12.772927 12.333884 14.218523 13.822699 14.679811 9.379496 8.036430 6.858448 5.483066 4.373562 2.977365 1.114812 2.176879 11.877125 12.759190 12.549153 11.800483 12.318399 14.936220 14.371781 13.952237 14.291989 14.763431 15.719200 9.482706 9.637819 8.172948 8.024142 6.969431 7.150116 5.674838 5.430704 4.532340 4.821799 3.313164 2.888009 2.556468 1.784491 0.000000 2.434046 2.827793 11.473124 3.920422 2.255310 4.205123 2.764687 12.678451 13.841072 13.095393 15.176140 14.494578 15.534764 10.212076 9.086006 7.668891 6.594472 5.133393 4.215566 2.193710 1.110788 12.601840 13.967802 13.686501 12.395778 13.220375 16.007357 15.203655 14.482079 14.892295 15.736486 16.508193 10.202897 10.266382 9.322590 9.292350 7.631296 7.674079 6.913059 6.846959 5.063850 5.147157 4.673695 4.623289 2.586173 3.105235 2.513676 0.000000 2.440251 4.089528 11.080746 5.108444 3.961130 5.294842 2.679001 12.242617 13.363258 12.822140 14.667911 14.171380 15.162344 9.837127 8.716641 7.333129 6.273505 4.866462 3.993307 2.205948 1.105839 12.042186 13.601477 13.099215 12.165909 13.066505 15.481786 14.589911 14.057466 14.672853 15.463585 16.106553 9.992144 9.742417 8.777412 9.087670 7.516729 7.144576 6.353608 6.751769 5.127329 4.583558 4.084086 4.723112 2.977973 2.573786 3.113471 1.793230 0.000000 4.177108 2.362114 14.552631 1.003728 3.222544 2.823200 6.369729 15.920348 16.894108 16.312947 18.356129 17.820661 18.709435 13.510659 12.195042 11.034806 9.712182 8.605098 7.310897 5.215680 4.989285 16.089906 16.764716 16.731252 15.739796 16.173946 19.059482 18.589718 18.027339 18.175803 18.687194 19.764175 13.470280 13.853525 12.418701 12.026325 10.957023 11.395778 9.987412 9.469774 8.492803 9.065250 7.669189 6.998868 6.328756 5.711530 4.380676 4.721725 6.021261 0.000000 1.1259668 0.0334122 0.0331167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 249 250 251 252 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 89779 LenC2= 11779 LenP2D= 35499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.74D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 249 249 249 250 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1700.21424851145 -1699.94534912338 0.268899388077 -1700.71493544842 -0.769586325044 -1698.23381068857 2.481124759845 -1700.92474248125 -2.690931792673 -1701.01483213392 -0.090089652675 -1701.03308089041 -0.018248756484 -1701.03638640480 -0.003305514392 -1701.03655891225 -0.000172507450 -1701.03662110444 -0.000062192194 -1701.03659164488 0.000029459557 -1701.03659022224 0.000001422645 -1701.03659211676 -0.000001894519 -1701.03659221052 -0.000000093765 -1701.03659228282 -0.000000072297 -1701.03659229065 -0.000000007830 -1701.03659229124 -0.000000000588 -1701.03659229128 -0.000000000045 -1701.03659229123 0.000000000051 -1701.03659229 19 1.696588590489e+03 -7.744884163999e+03 2.476387468339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50364375e+00 -3.78150281e-03 -3.82474831e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004344170 -0.063544877 0.066768994 -0.088041749 -0.078013379 0.005126267 0.003261332 -0.009666419 -0.001505050 -0.055517575 -0.011118614 -0.030814778 -0.039184504 0.210290593 0.045502546 0.196078167 -0.064003767 -0.070915235 0.002636564 -0.015380472 -0.010519306 0.001572338 -0.006978869 -0.014457023 -0.003414755 -0.001091571 0.004176279 -0.000787974 0.003173702 0.002232763 -0.006679825 -0.007290298 -0.001423893 -0.004282382 0.008648141 -0.001944794 -0.006692864 0.001151562 -0.000697529 0.001350377 -0.009432171 -0.012203462 0.000640408 0.005306966 0.003673619 0.000769924 -0.003828122 -0.002721191 -0.000188801 0.004354513 0.002235624 0.002547568 -0.006925846 -0.000064163 0.003538321 0.004721088 0.013658060 -0.013384804 0.003653187 0.001570748 -0.017362089 0.010167731 0.008128161 -0.004174580 0.000999300 0.002900742 0.000311247 0.003882550 0.000233181 0.001032826 0.000766584 0.001832250 0.000985263 0.002081634 0.002259515 -0.001005684 -0.003565326 0.000080943 -0.000941104 -0.000729495 -0.000054632 -0.000025855 0.001398256 0.001823420 -0.000511264 -0.000922877 0.002089093 -0.000387989 0.001235063 -0.000143286 0.001591213 -0.000362380 -0.001242048 -0.001499650 0.000489242 0.000405511 0.005812912 0.006481066 0.001789936 0.002543417 0.001377769 0.006952765 -0.000872286 0.001708886 0.002569560 -0.000617747 0.003062194 0.001133083 0.000506795 0.001088341 -0.001369589 0.000391176 -0.000966557 0.001302726 -0.000048357 -0.000525832 0.001522068 -0.000291597 0.001115879 -0.001376855 0.000450459 0.001632295 -0.002729978 0.001090661 -0.001928358 -0.001329580 -0.000026235 0.003416524 -0.000389458 0.000396457 0.001298661 -0.003518153 -0.000639344 0.005069980 0.000030198 -0.000237163 0.005505729 0.002543514 0.000654333 -0.000376202 0.003362465 0.002523411 -0.003063890 -0.002974832 0.002346408 -0.001283469 -0.005841362 0.009440429 -0.003078646 -0.017667836 0.210290593 0.028875554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1701.15019100222 -1701.15020414697 -0.000013144745 -1701.15020040356 0.000003743409 -1701.15020336952 -0.000002965958 -1701.15020404490 -0.000000675382 -1701.15019625010 0.000007794798 -1701.15019648889 -0.000000238791 -1701.15019553620 0.000000952691 -1701.15019563328 -0.000000097076 -1701.15019627025 -0.000000636977 -1701.15019671923 -0.000000448977 -1701.15019672101 -0.000000001782 -1701.15019672203 -0.000000001014 -1701.15019672225 -0.000000000221 -1701.15019672226 -0.000000000016 -1701.15019672 15 1.694427957725e+03 -7.582163769022e+03 2.396960338584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.311075 -88.121693 -18.810477 -18.801660 -18.800644 -18.749755 -14.012903 -9.945876 -9.943989 -9.939718 -9.937752 -9.935953 -9.905042 -9.901235 -9.898977 -9.892999 -9.891404 -9.890551 -9.889446 -9.888662 -9.884717 -7.901720 -7.720316 -5.921834 -5.920860 -5.917713 -5.745052 -5.739694 -5.728405 -1.006041 -0.924463 -0.919096 -0.909891 -0.848842 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0.00109 0.14589 0.17022 1.17435 0.81412 0.71711 0.83015 0.79438 0.90656 0.93931 0.10992 0.20931 0.26622 0.51608 0.31960 0.51117 0.28349 0.51355 0.27291 0.51642 0.28120 0.51083 0.28576 0.51508 0.28174 0.51344 0.29509 0.51311 0.29652 0.51464 0.28439 0.51310 0.29552 0.51505 0.28545 0.51649 0.30166 0.51498 0.31133 0.51214 0.27970 0.51164 0.27876 0.51344 0.29578 0.51337 0.29682 0.51319 0.29266 0.51325 0.29081 0.51298 0.29771 0.51213 0.26910 0.51460 0.26601 0.51154 0.28690 0.50122 0.22610 0.51313 0.26688 0.50891 0.26065 0.49571 0.19424 0.50257 0.20019 0.47359 0.14797 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.095977 0.970430 -0.284850 -0.560474 -0.504202 -0.496673 -0.279578 0.064019 -0.451376 -0.429336 -0.396247 -0.395860 -0.385619 -0.261568 -0.401176 -0.372659 -0.365734 -0.396342 -0.368257 -0.266791 -0.761419 0.164324 0.205333 0.213540 0.202381 0.203415 0.203180 0.191471 0.190372 0.200972 0.191372 0.199500 0.181846 0.173698 0.208157 0.209601 0.190784 0.189810 0.194153 0.195945 0.189312 0.218777 0.219387 0.201558 0.272678 0.219987 0.230446 0.310055 0.297244 0.378438 0.00000 -2.15670397e+00 2.00901365e-02 6.29782856e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4818 0.0511 0.1601 5.4844 -197.8774 -150.1145 -140.5989 -14.8054 -13.9683 -1.6906 -35.0138 12.7491 22.2647 -14.8054 -13.9683 -1.6906 -1036.6025 -6.5987 -11.9223 -139.6974 -56.9532 -100.4525 -53.2615 2.8943 9.0423 -0.1048 -44426.6890 -895.5044 -554.3742 -779.9324 -1527.0554 143.5771 52.1500 -211.8865 56.8992 -6978.7257 -6013.8430 -256.8503 -26.0285 41.8924 86.4727 0 -1701.1501967 5.78E-9 9.535E-6 -26.0319166,9.4786361,16.5532805,-11.0074762,-10.3850973,-1.256889 C01 [X(C14H29N1O4S2)] -2.156704 0.0200901 0.0629783 @ -0.000002780 -0.000024685 0.000037802 0.000065901 0.000039530 -0.000015653 0.000001465 0.000013553 0.000009816 0.000000653 -0.000001953 -0.000021103 -0.000004943 -0.000004143 -0.000014049 -0.000045357 -0.000022718 0.000010152 -0.000011015 -0.000005581 -0.000006812 0.000007479 -0.000010207 -0.000006712 0.000002750 0.000001544 0.000001761 -0.000004003 0.000001855 -0.000000011 -0.000004132 0.000004027 0.000001919 0.000001380 0.000003448 0.000000294 0.000002012 -0.000000260 0.000000832 -0.000010054 -0.000010688 -0.000007105 0.000001101 0.000001958 0.000000855 0.000002471 -0.000000413 -0.000000243 -0.000000744 0.000001515 0.000001404 -0.000003262 -0.000001070 -0.000001189 0.000011591 0.000004529 0.000005384 0.000007048 0.000004458 0.000004137 -0.000010589 -0.000008124 -0.000016315 -0.000001407 0.000003876 0.000000946 -0.000000419 0.000000603 0.000002640 -0.000001028 0.000001419 0.000002708 0.000002556 0.000001165 -0.000000978 0.000000726 0.000000103 0.000000486 -0.000000729 0.000001905 0.000001874 0.000000582 0.000002499 0.000001197 0.000000052 0.000003040 -0.000000540 -0.000000383 0.000001515 -0.000001249 -0.000000569 0.000001309 0.000000093 -0.000000405 0.000002585 0.000000392 0.000002314 0.000003156 0.000000247 0.000000839 0.000001550 0.000001233 0.000000147 0.000000530 0.000001562 -0.000001535 -0.000000809 0.000000589 -0.000000063 -0.000000345 -0.000000699 0.000000037 0.000001055 -0.000000419 -0.000000338 -0.000000082 0.000001321 -0.000000393 -0.000000988 0.000000210 0.000000854 -0.000000421 -0.000000843 -0.000000407 0.000000491 -0.000000234 -0.000001536 -0.000001064 0.000000390 -0.000000633 -0.000002878 -0.000001893 0.000001776 0.000000053 0.000001454 -0.000000346 -0.000000626 0.000001825 -0.000001825 -0.000003940 -0.000001170 -0.000002404 0.000000903 0.000002858 0.000005490 0.000000388 0.000002217 -0.000007926 -0.000003569 -0.000001380 310.2840999999998 AuxInfo=1/0/N:17,16,13,11,12,18,15,9,10,19,20,14,21,8,7,3,1;4,5,6,2/E:(4,5)(8,9);(2,3)/CRV:17.1;2.1,3.1,4.3/rA:50S1S3OOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s3;s8;s8;s9;s10;s11s12;s3;s14;s15;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000210343 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C14H29NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2840999999998 0 1 AuxInfo=1/0/N:17,16,13,11,12,18,15,9,10,19,20,14,21,8,7,3,1;4,5,6,2/E:(4,5)(8,9);(2,3)/CRV:17.1;2.1,3.1,4.3/rA:50S1S3OOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s3;s8;s8;s9;s10;s11s12;s3;s14;s15;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13924.inp" -scrdir="/scratch/" chk=000210343-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 000210343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000037 0.125467 0.023763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.568179e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1789.6253023099 284 644 284 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:17,16,13,11,12,18,15,9,10,19,20,14,21,8,7,3,1;4,5,6,2/E:(4,5)(8,9);(2,3)/CRV:17.1;2.1,3.1,4.3/rA:50S1S3OOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s3;s8;s8;s9;s10;s11s12;s3;s14;s15;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.485006 0.000000 12.825348 13.871532 0.000000 3.276292 1.864263 13.781807 0.000000 3.341879 1.625734 13.036311 2.824329 0.000000 3.522880 1.617690 15.463794 2.809236 2.790513 0.000000 4.130786 5.166062 8.819612 5.478483 4.586421 6.719884 0.000000 14.096599 15.156569 1.476348 15.147472 14.271171 16.733487 10.078988 0.000000 15.114581 16.244380 2.410080 16.118526 15.438442 17.838154 11.168720 1.537925 0.000000 14.710904 15.563981 2.518073 15.593699 14.548056 17.125554 10.610693 1.546246 2.545185 0.000000 16.503401 17.642058 3.806254 17.578845 16.794857 19.224922 12.543656 2.547883 1.548261 2.984236 0.000000 16.130488 17.014011 3.873420 17.096621 15.976240 18.561784 12.045374 2.548263 2.979839 1.549762 2.551161 0.000000 17.040039 18.003272 4.327207 17.976188 17.040543 19.576921 12.983755 2.985327 2.557062 2.557316 1.547816 1.547389 0.000000 11.684036 12.693127 1.467807 12.732187 11.800502 14.265807 7.630304 2.474265 3.759542 3.114018 5.005694 4.536085 5.358295 0.000000 10.412685 11.467149 2.420428 11.402138 10.677208 13.059735 6.408059 3.772279 4.779063 4.537996 6.189613 6.002491 6.693139 1.533100 0.000000 9.138098 10.144972 3.819356 10.232207 9.296375 11.716353 5.069079 5.021160 6.193305 5.583944 7.520647 7.022913 7.915807 2.561582 1.545352 0.000000 7.857466 8.925667 4.992697 8.886626 8.221489 10.519127 3.870726 6.323279 7.330155 6.984935 8.747183 8.456800 9.246322 3.940879 2.572780 1.545205 0.000000 6.583775 7.597302 6.348833 7.765605 6.833169 9.164548 2.492928 7.590836 8.711249 8.130064 10.069857 9.567297 10.491075 5.137708 3.955098 2.576262 1.544863 0.000000 5.319643 6.424627 7.558978 6.433187 5.889553 8.013350 1.474386 8.880220 9.883516 9.497858 11.302653 10.963707 11.803745 6.472250 5.139318 3.949736 2.566692 1.541001 0.000000 2.829352 4.059932 10.074143 4.261141 3.886800 5.604822 1.467184 11.376991 12.392101 11.968518 13.802084 13.419497 14.303093 8.955171 7.654172 6.406567 5.083432 3.856876 2.521291 0.000000 1.868299 3.222887 11.216225 4.066787 3.127565 4.602241 2.445440 12.447245 13.541374 12.990237 14.897691 14.394051 15.362784 10.007986 8.810597 7.455583 6.279687 4.894549 3.809486 1.540652 0.000000 14.003602 15.175107 2.117362 15.281938 14.304699 16.727059 10.048068 1.117758 2.179675 2.178224 2.821066 2.811398 3.384038 2.657356 3.994000 5.066353 6.418878 7.585288 8.917334 11.362559 12.343975 0.000000 15.239438 16.263322 2.608571 16.026631 15.454633 17.870676 11.281710 2.157380 1.108105 2.804779 2.190017 3.385790 2.840896 4.045482 4.901426 6.375991 7.416024 8.848606 9.954079 12.471642 13.691224 3.083620 0.000000 14.806214 16.073306 2.623136 15.923872 15.364382 17.664468 10.976263 2.169160 1.105660 3.497784 2.201827 3.983078 3.522572 3.938539 4.714575 6.157346 7.159702 8.575311 9.658276 12.135863 13.302238 2.494399 1.780754 0.000000 14.119690 14.904244 2.814625 15.029387 13.826291 16.440799 10.012344 2.196508 3.509351 1.107107 3.991365 2.189619 3.515203 2.849379 4.316443 5.094634 6.570884 7.565283 8.999249 11.412199 12.353440 2.508564 3.812678 4.341952 0.000000 14.838917 15.576504 2.717563 15.495232 14.552479 17.151407 10.725369 2.165786 2.802751 1.108698 3.380448 2.190612 2.832689 3.446429 4.669663 5.780042 7.075868 8.272172 9.571308 12.050054 13.142435 3.084706 2.605937 3.801578 1.785425 0.000000 17.247997 18.421771 4.592663 18.283105 17.622919 20.014723 13.333790 3.503550 2.186157 3.984995 1.106823 3.513812 2.193898 5.900992 6.959529 8.363274 9.500564 10.881121 12.044967 14.546246 15.690218 3.829038 2.512234 2.542130 5.035471 4.199267 0.000000 16.510453 17.748218 4.156957 17.780750 16.916093 19.310723 12.606017 2.834722 2.185053 3.407167 1.110002 2.836061 2.180374 5.175142 6.401196 7.633889 8.896576 10.151485 11.414888 13.875504 14.900136 2.651826 3.102303 2.514667 4.238493 4.073162 1.778196 0.000000 16.110398 17.085602 4.210909 17.272534 16.056600 18.610618 12.077215 2.824487 3.390942 2.184862 2.830663 1.110214 2.180245 4.690032 6.201452 7.110546 8.587567 9.619702 11.053578 13.467272 14.363271 2.629202 4.067236 4.215523 2.506291 3.102626 3.843241 2.663751 0.000000 16.637803 17.387216 4.692728 17.489448 16.274510 18.918837 12.527940 3.507538 3.985980 2.188409 3.515094 1.106970 2.194983 5.215974 6.678353 7.591755 9.044682 10.080340 11.501525 13.925174 14.868541 3.817281 4.214084 5.031946 2.518503 2.520223 4.361230 3.845558 1.778397 0.000000 17.247257 18.112553 4.516977 17.989427 17.142024 19.698466 13.172317 3.400942 2.838951 2.834403 2.180879 2.179901 1.109501 5.636077 6.866977 8.142680 9.405409 10.693575 11.956575 14.467065 15.587432 4.072531 2.673379 3.852023 3.838352 2.658779 2.501482 3.092492 3.092414 2.505632 0.000000 18.032646 19.013379 5.382834 19.026810 18.033805 20.577822 13.982920 3.987562 3.517741 3.518164 2.192536 2.191605 1.107233 6.361381 7.733170 8.917285 10.277184 11.491004 12.827930 15.316378 16.342125 4.203226 3.854350 4.367253 4.356640 3.846024 2.542030 2.496997 2.500409 2.538703 1.781254 0.000000 11.854736 12.667347 2.132782 12.740062 11.658224 14.226470 7.738367 2.849851 4.248307 2.899692 5.357831 4.361137 5.392307 1.112350 2.183786 2.804494 4.247925 5.276764 6.677113 9.113664 10.119271 3.149823 4.417859 4.665201 2.341907 3.114079 6.308656 5.603039 4.601926 4.825958 5.589633 6.378261 0.000000 11.727718 12.862320 2.123890 13.038708 11.981898 14.403765 7.748493 2.650840 3.999362 3.383419 5.057167 4.578190 5.480881 1.115028 2.190096 2.834748 4.265144 5.296338 6.686777 9.095418 10.034755 2.344223 4.549119 4.085746 3.018554 4.011702 6.011078 4.983617 4.462164 5.316545 5.961443 6.381656 1.800375 0.000000 10.425713 11.683106 2.637571 11.583613 11.027288 13.270816 6.590304 3.953122 4.720353 5.023230 6.157643 6.390258 6.902174 2.158572 1.107151 2.189294 2.812821 4.250421 5.261981 7.736118 8.919452 4.059644 4.923686 4.400581 4.964363 5.229717 6.832607 6.293235 6.520187 7.192613 7.133781 7.919748 3.088682 2.515359 0.000000 10.600460 11.506642 2.619621 11.282082 10.717515 13.116818 6.615537 4.066095 4.898657 4.699710 6.374883 6.222436 6.808089 2.157235 1.107448 2.188490 2.821407 4.265170 5.283746 7.791260 9.049872 4.551834 4.767414 4.903223 4.584533 4.566526 7.059457 6.763479 6.603415 6.829379 6.802050 7.893211 2.526308 3.092624 1.776597 0.000000 9.329889 10.086195 4.129654 10.213608 9.089087 11.642856 5.201740 5.230870 6.514657 5.483692 7.775629 6.930036 7.956537 2.800537 2.184548 1.110194 2.179958 2.810511 4.246120 6.598235 7.578807 5.357356 6.629276 6.656880 4.846371 5.601894 8.670928 7.947679 7.073068 7.348370 8.126556 8.948306 2.584056 3.179294 3.104084 2.540917 0.000000 9.139419 10.294768 4.136361 10.555371 9.458473 11.823430 5.177368 5.135950 6.376703 5.753825 7.591842 7.070603 8.028839 2.793455 2.184123 1.110169 2.178246 2.795014 4.228857 6.542191 7.429862 4.936463 6.739191 6.292571 5.195493 6.146951 8.481936 7.543717 6.983495 7.676008 8.399101 8.962683 3.126040 2.608810 2.548451 3.103260 1.777262 0.000000 7.870408 9.197939 5.096140 9.113837 8.668155 10.777129 4.158456 6.429189 7.288175 7.306929 8.721811 8.734586 9.396644 4.218069 2.790605 2.177491 1.109764 2.180609 2.792633 5.199570 6.427002 6.456816 7.426538 6.952496 7.011360 7.454416 9.405032 8.816805 8.819180 9.429513 9.599567 10.416677 4.772249 4.436366 2.573501 3.134606 3.093538 2.534748 0.000000 8.074906 8.947035 5.105015 8.701569 8.245493 10.561643 4.171234 6.518036 7.424663 7.107105 8.896678 8.631728 9.348086 4.232742 2.803541 2.178990 1.109695 2.184104 2.803545 5.254102 6.581205 6.794655 7.343993 7.300045 6.764828 7.024160 9.591599 9.177833 8.899287 9.174292 9.376319 10.416954 4.443692 4.800925 3.138851 2.596867 2.529806 3.093358 1.776447 0.000000 6.835416 7.505894 6.548213 7.728585 6.535445 9.058024 2.737893 7.739855 8.951209 8.070426 10.270785 9.508564 10.531139 5.268723 4.252077 2.810138 2.179289 1.110840 2.178779 4.154319 5.067526 7.791411 9.041190 8.949023 7.409106 8.157279 11.128344 10.398665 9.601325 9.907504 10.690412 11.524578 5.170849 5.496356 4.791985 4.461897 2.586956 3.125544 3.095671 2.533122 0.000000 6.588650 7.799519 6.547792 8.188753 7.056787 9.304035 2.715472 7.670621 8.844722 8.251651 10.125343 9.606135 10.579399 5.262323 4.250696 2.814702 2.187597 1.107408 2.167418 4.083136 4.860568 7.502943 9.115567 8.674546 7.638527 8.536143 10.974162 10.086290 9.530285 10.148003 10.892570 11.529036 5.460360 5.184719 4.449841 4.803097 3.144512 2.576574 2.543706 3.102740 1.779716 0.000000 5.316568 6.781916 7.646905 6.738635 6.482289 8.331311 2.098337 8.971873 9.871973 9.752066 11.300226 11.192481 11.938358 6.659092 5.270941 4.249104 2.815948 2.179724 1.108384 2.731598 4.021317 8.955966 9.985336 9.525531 9.337394 9.873274 11.989086 11.366473 11.243827 11.819236 12.129561 12.955061 7.035698 6.805497 5.158097 5.483429 4.789996 4.425103 2.584999 3.158533 3.095942 2.511654 0.000000 5.645057 6.472873 7.619909 6.186877 5.948819 8.087999 2.157529 9.008479 9.937869 9.581918 11.404542 11.093601 11.873731 6.645057 5.244755 4.231489 2.781484 2.182926 1.118094 2.857734 4.303429 9.181027 9.883756 9.743376 9.139717 9.526434 12.100250 11.621814 11.292686 11.601079 11.923311 12.930937 6.800035 7.033149 5.423011 5.151517 4.437998 4.761308 3.092888 2.555119 2.548597 3.092478 1.783557 0.000000 4.480740 5.072704 8.945681 5.523313 4.188039 6.604459 1.027980 10.161242 11.333909 10.547640 12.674190 11.971810 12.994992 7.687933 6.575412 5.154624 4.143966 2.673473 2.110104 2.105898 2.696218 10.150077 11.431912 11.238909 9.871937 10.642792 13.510316 12.755505 12.015533 12.371015 13.167261 13.983093 7.649522 7.824650 6.916716 6.760328 5.068759 5.281249 4.661069 4.399877 2.487570 2.920459 2.984280 2.603365 0.000000 2.984210 4.688700 10.037628 4.720876 4.806053 6.150119 2.093728 11.356683 12.279114 12.079903 13.704231 13.522744 14.318667 9.003750 7.642465 6.515024 5.115238 4.090908 2.665400 1.106797 2.179996 11.318459 12.377937 11.927902 11.600201 12.185014 14.396824 13.753950 13.554372 14.104556 14.501934 15.332498 9.293071 9.117571 7.566114 7.804382 6.882151 6.621172 4.993074 5.320958 4.641885 4.261373 2.408092 3.035840 2.988027 0.000000 3.011789 3.669565 10.443105 3.468248 3.535438 5.265365 2.176831 11.794249 12.772928 12.333884 14.218524 13.822699 14.679810 9.379496 8.036430 6.858448 5.483066 4.373563 2.977365 1.114812 2.176880 11.877125 12.759190 12.549154 11.800483 12.318400 14.936220 14.371781 13.952237 14.291989 14.763431 15.719200 9.482706 9.637819 8.172948 8.024141 6.969430 7.150116 5.674838 5.430704 4.532340 4.821798 3.313163 2.888010 2.556468 1.784491 0.000000 2.434045 2.827792 11.473124 3.920422 2.255310 4.205123 2.764687 12.678451 13.841073 13.095393 15.176141 14.494578 15.534764 10.212076 9.086006 7.668891 6.594472 5.133393 4.215566 2.193710 1.110787 12.601840 13.967802 13.686501 12.395778 13.220376 16.007357 15.203656 14.482079 14.892295 15.736486 16.508194 10.202897 10.266382 9.322590 9.292350 7.631296 7.674079 6.913060 6.846959 5.063850 5.147157 4.673696 4.623290 2.586174 3.105235 2.513676 0.000000 2.440251 4.089528 11.080746 5.108444 3.961130 5.294842 2.679002 12.242617 13.363258 12.822140 14.667912 14.171380 15.162344 9.837127 8.716641 7.333129 6.273505 4.866462 3.993307 2.205948 1.105839 12.042186 13.601477 13.099216 12.165909 13.066505 15.481786 14.589911 14.057465 14.672853 15.463585 16.106554 9.992144 9.742417 8.777412 9.087670 7.516729 7.144576 6.353609 6.751769 5.127329 4.583558 4.084086 4.723112 2.977973 2.573786 3.113471 1.793230 0.000000 4.177107 2.362114 14.552631 1.003728 3.222544 2.823200 6.369729 15.920348 16.894109 16.312947 18.356130 17.820662 18.709435 13.510660 12.195042 11.034806 9.712182 8.605099 7.310897 5.215680 4.989285 16.089906 16.764716 16.731253 15.739796 16.173947 19.059482 18.589719 18.027339 18.175803 18.687194 19.764176 13.470280 13.853525 12.418701 12.026325 10.957023 11.395778 9.987413 9.469774 8.492803 9.065250 7.669189 6.998869 6.328756 5.711530 4.380676 4.721725 6.021261 0.000000 C14H29NO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:17,16,13,11,12,18,15,9,10,19,20,14,21,8,7,3,1;4,5,6,2/E:(4,5)(8,9);(2,3)/CRV:17.1;2.1,3.1,4.3/rA:50S1S3OOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s3;s8;s8;s9;s10;s11s12;s3;s14;s15;s16;s17;s7s18;s7;s1s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s20;s20;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1259669 0.0334122 0.0331167 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 89779 LenC2= 11779 LenP2D= 35499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.74D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 247 248 248 248 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1700.27817070131 -1700.57430660240 -0.296135901087 -1700.45604657697 0.118260025427 -1698.27192661965 2.184119957320 -1698.27206424533 -0.000137625680 -1697.01435549043 1.257708754903 -1672.68762955864 24.326725931786 -1692.25562611782 -19.567996559180 -1689.52796030291 2.727665814917 -1700.49624845829 -10.968288155384 -1699.88622237272 0.610026085567 -1701.00676679852 -1.120544425798 -1699.92385443974 1.082912358780 -1700.88284098336 -0.958986543619 -1700.85768646335 0.025154520006 -1701.13713840943 -0.279451946078 -1700.73465229933 0.402486110103 -1701.11969022903 -0.385037929704 -1701.09740524804 0.022284980996 -1701.14774009436 -0.050334846319 -1701.14974938624 -0.002009291888 -1701.14993991510 -0.000190528859 -1701.15002186107 -0.000081945971 -1701.15002235513 -0.000000494060 -1701.15002236873 -0.000000013599 -1701.15002239808 -0.000000029344 -1701.15002239899 -0.000000000914 -1701.15002240410 -0.000000005106 -1701.15002240421 -0.000000000114 -1701.15002240427 -0.000000000059 -1701.15002240422 0.000000000053 -1701.15002240 31 1.694428513296e+03 -7.582164639520e+03 2.396960801510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519889. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.09D+04 1.74D+02. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.15D+04 1.34D+01. 150 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 4.46D+01 8.30D-01. 150 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 3.15D-02 2.91D-02. 70 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 4.17D-06 1.97D-04. 7 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 3.50D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 6.25D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 680 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.524 -26.133 197.956 -12.411 4.711 177.988 1979.048 -142.525 499.213 -66.471 36.907 358.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4010.600S 2017-11-11T02:17:54.000+01:00 -88.31107 -88.12169 -18.81048 -18.80165 -18.80064 -18.74975 -14.01290 -9.94588 -9.94399 -9.93971 -9.93775 -9.93595 -9.90504 -9.90123 -9.89898 -9.89299 -9.89141 -9.89054 -9.88944 -9.88865 -9.88471 -7.90172 -7.72031 -5.92183 -5.92086 -5.91771 -5.74505 -5.73969 -5.72840 -1.00604 -0.92446 -0.91909 -0.90989 -0.84884 -0.74894 -0.74658 -0.73146 -0.69884 -0.66856 -0.66581 -0.65171 -0.63119 -0.60597 -0.57300 -0.55753 -0.54660 -0.53618 -0.52496 -0.52209 -0.49387 -0.47916 -0.46340 -0.45180 -0.43879 -0.43653 -0.42893 -0.42422 -0.42024 -0.41234 -0.41154 -0.39345 -0.38883 -0.38117 -0.37333 -0.36965 -0.36343 -0.35991 -0.35359 -0.34366 -0.33441 -0.33135 -0.32966 -0.32692 -0.31884 -0.30834 -0.29750 -0.29684 -0.29560 -0.29189 -0.29004 -0.28488 -0.28441 -0.27926 -0.27364 -0.26938 -0.26820 -0.26364 -0.25829 -0.24760 -0.22732 -0.19573 -0.19504 -0.18343 -0.10446 -0.04487 -0.01923 0.01940 0.04448 0.05534 0.06083 0.07401 0.07824 0.08326 0.08868 0.10112 0.10211 0.10993 0.11112 0.11277 0.11720 0.12114 0.12950 0.13340 0.13761 0.13868 0.14250 0.14857 0.15483 0.15880 0.16063 0.16644 0.16928 0.17614 0.18064 0.18299 0.18624 0.18947 0.19327 0.19584 0.20069 0.20214 0.20521 0.21037 0.21348 0.21715 0.22221 0.22596 0.23287 0.23552 0.24010 0.24371 0.25809 0.26303 0.26721 0.28186 0.28566 0.29011 0.29399 0.29735 0.30622 0.30776 0.31109 0.31630 0.32680 0.33630 0.33934 0.34285 0.35290 0.35677 0.36247 0.36986 0.38027 0.39072 0.39288 0.39830 0.40938 0.42273 0.42721 0.43601 0.44366 0.45359 0.45856 0.46150 0.46990 0.47461 0.47744 0.48286 0.48886 0.50516 0.50805 0.51277 0.52437 0.52739 0.53241 0.54568 0.55724 0.57815 0.59227 0.59790 0.61555 0.62682 0.64314 0.66537 0.68418 0.69974 0.70417 0.71019 0.74023 0.74534 0.75768 0.77480 0.77778 0.79163 0.82326 0.83292 0.84125 0.85615 0.88286 0.89424 0.89770 0.91275 0.92208 0.93876 0.95331 0.96240 0.96588 0.97408 0.97550 0.98039 0.99024 0.99677 1.00298 1.02707 1.03345 1.04537 1.06003 1.07709 1.08932 1.10434 1.11016 1.11384 1.12644 1.13558 1.14524 1.14937 1.15512 1.15969 1.17520 1.18062 1.18290 1.19662 1.21194 1.23134 1.24254 1.26076 1.27885 1.30639 1.34139 1.36811 1.40812 1.45663 1.46935 1.51854 1.55327 1.82226 4.97748 5.02088 5.02863 5.10502 5.12588 5.17061 7.09382 7.33501 22.45359 22.48043 22.51426 22.54688 22.57746 22.59334 22.60273 22.60572 22.63484 22.65836 22.66631 22.66901 22.67562 22.69127 31.47667 41.33356 41.36434 41.42361 41.58453 191.28466 191.56241 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.096070 0.970404 -0.284874 -0.560476 -0.504217 -0.496672 -0.279588 0.064060 -0.451435 -0.429186 -0.396211 -0.395961 -0.385558 -0.261442 -0.401231 -0.372603 -0.365678 -0.396291 -0.368277 -0.266709 -0.761478 0.164346 0.205331 0.213544 0.202339 0.203346 0.203160 0.191441 0.190378 0.200991 0.191353 0.199499 0.181815 0.173683 0.208150 0.209595 0.190754 0.189791 0.194122 0.195923 0.189287 0.218763 0.219382 0.201549 0.272676 0.219975 0.230421 0.310047 0.297253 0.378439 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O O O O N C C C C C C C C C C C C C C 0.096070 0.970404 -0.284874 -0.182037 -0.504217 -0.496672 -0.006912 0.228405 -0.032560 -0.023501 -0.001609 -0.004591 0.005294 0.094057 0.016513 0.007941 0.024367 0.011759 0.052654 0.183687 -0.154177 0.00000 2.15654299e+00 -1.97272885e-02 -5.63007505e-02 4.64523818e+02 -2.61327097e+01 1.97955734e+02 -1.24114384e+01 4.71087524e+00 1.77987621e+02 -8.9134 -6.5368 -2.8582 -0.0023 -0.0019 0.0018 2.7334 11.1998 17.7194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.9644 10.0701 17.5998 20.3803 26.8406 38.3511 44.6772 55.2645 68.2716 89.5011 104.2731 105.1209 110.4984 120.5877 129.0622 138.1071 149.5758 153.6395 175.8581 184.3847 208.1453 214.2899 223.7078 235.1306 260.2072 287.4739 303.2359 310.8027 321.7674 358.9786 390.7107 401.1238 431.0961 446.5973 453.8347 484.3504 502.5267 522.2148 568.5866 600.6067 699.8892 727.2417 746.9166 749.4232 784.5157 788.9774 801.3112 826.3626 840.4572 874.8939 880.4068 893.8140 907.4672 925.3693 930.9929 974.0902 976.9724 993.2505 1002.2743 1020.0276 1037.1110 1046.2146 1049.4102 1050.2299 1055.5496 1058.0821 1077.5510 1080.2276 1081.9656 1106.4704 1112.2762 1119.0472 1146.2245 1152.6738 1157.1571 1182.6382 1193.5581 1218.7019 1223.3782 1241.7640 1250.4636 1252.5931 1255.1959 1265.2878 1274.7972 1280.4875 1286.7021 1290.5736 1292.5876 1302.6517 1307.9579 1319.9119 1329.6441 1333.7970 1338.8432 1343.5793 1346.2700 1358.0013 1361.1912 1379.6967 1391.7085 1423.3818 1454.9074 1462.0086 1464.2039 1464.5277 1465.0258 1465.4838 1470.8076 1473.6100 1477.4295 1481.2038 1483.8029 1489.6354 1492.2985 2875.1790 2893.3043 2908.4200 2917.1928 2953.8578 2953.9008 2957.9371 2959.9434 2965.9989 2966.8335 2967.5606 2970.1742 2978.0669 2988.9416 2989.8456 2992.4812 2997.4710 3015.1927 3024.9054 3029.7846 3031.1618 3037.4053 3042.5460 3044.3600 3053.6542 3056.6500 3057.8294 3453.2822 3461.6810 6.4195 5.1804 5.6510 3.8001 5.4049 3.3852 2.1811 3.7862 3.6272 2.0127 2.5262 3.3785 3.8694 4.9191 2.2728 2.1491 5.0272 2.4555 2.7272 2.3100 3.8327 1.9734 3.3646 4.7786 4.9733 7.8109 6.0378 3.7427 2.0091 3.9991 3.4423 12.7681 3.1597 2.5363 3.3859 1.9839 3.2914 16.4474 2.5590 1.3083 4.4917 1.0670 1.2223 1.1110 1.6946 1.8396 1.1761 15.4814 2.2372 1.3951 1.4250 1.7735 2.5787 1.9369 9.4621 2.2106 1.2357 2.7491 3.9262 2.7280 2.3488 1.7578 1.3381 2.7816 1.6199 2.6555 1.6147 2.2293 2.0382 2.9030 2.5243 1.3097 1.6334 1.9334 3.0082 1.4945 1.5048 1.3564 1.2622 1.3277 1.2769 1.2660 1.2990 1.2326 1.0717 1.2630 1.0983 1.1154 1.1200 1.2031 1.3087 1.3033 1.3513 1.4372 1.4836 1.3967 1.5107 1.5419 1.5196 1.4290 1.4784 1.0760 1.2496 1.0864 1.0746 1.0872 1.0863 1.0752 1.0796 1.0834 1.0908 1.0947 1.0903 1.0833 1.0923 1.0701 1.0818 1.0575 1.0691 1.0596 1.0633 1.0616 1.0998 1.0619 1.0637 1.0635 1.0623 1.0615 1.0617 1.0598 1.0974 1.0858 1.1015 1.0902 1.0973 1.0954 1.1015 1.1032 1.1030 1.0979 1.1041 1.1026 1.0660 1.0750 0.0002 0.0003 0.0010 0.0009 0.0023 0.0029 0.0026 0.0068 0.0100 0.0095 0.0162 0.0220 0.0278 0.0421 0.0223 0.0242 0.0663 0.0342 0.0497 0.0463 0.0978 0.0534 0.0992 0.1557 0.1984 0.3803 0.3271 0.2130 0.1226 0.3036 0.3096 1.2104 0.3460 0.2980 0.4109 0.2742 0.4897 2.6427 0.4874 0.2781 1.2963 0.3325 0.4018 0.3676 0.6145 0.6747 0.4449 6.2288 0.9311 0.6292 0.6508 0.8348 1.2511 0.9772 4.8320 1.2358 0.6949 1.5979 2.3238 1.6723 1.4885 1.1336 0.8682 1.8076 1.0634 1.7516 1.1046 1.5327 1.4058 2.0940 1.8400 0.9663 1.2644 1.5135 2.3733 1.2315 1.2631 1.1870 1.1130 1.2062 1.1764 1.1703 1.2058 1.1626 1.0261 1.2202 1.0713 1.0946 1.1026 1.2029 1.3191 1.3378 1.4076 1.5065 1.5669 1.4855 1.6132 1.6754 1.6589 1.6027 1.6871 1.2844 1.5584 1.3682 1.3574 1.3738 1.3737 1.3605 1.3760 1.3861 1.4028 1.4151 1.4143 1.4163 1.4332 5.2121 5.3357 5.2703 5.3606 5.4469 5.4666 5.4726 5.6770 5.5038 5.5163 5.5182 5.5215 5.5467 5.5884 5.5817 5.7898 5.7480 5.9004 5.8775 5.9349 5.9295 5.9874 6.0169 6.0233 6.0319 6.0780 6.0742 7.4898 7.5899 0.1679 0.0477 0.6482 1.2391 0.7751 0.5332 0.4132 1.8566 0.1040 1.0932 0.6226 7.1559 17.0433 4.9209 2.6072 2.0993 8.0030 1.8001 29.1515 46.6113 45.2595 1.8698 1.6750 11.4650 27.4106 12.7194 10.8951 6.5448 1.5396 26.8699 3.5316 43.6887 16.6260 17.5372 24.8604 14.8629 13.6277 186.0840 4.3478 219.3912 1.5555 11.1149 9.5831 2.3345 1.4856 1.1532 3.1736 95.4859 9.1078 2.8775 8.4525 7.6231 12.9588 1.8688 76.1415 7.1218 5.2546 6.8724 1.3132 2.5720 83.3215 7.5123 8.4582 11.7520 28.6378 168.7520 1.9785 1.1389 8.1998 6.4424 4.3777 28.5373 1.0293 5.9660 9.3268 72.8905 8.7346 19.4044 19.5859 1.1953 4.2206 1.8912 3.8278 22.8226 1.3152 1.8725 0.2271 6.4661 12.8292 7.5129 1.0615 23.4439 3.1417 11.0151 0.9873 4.4051 2.3840 6.0442 24.6219 87.6236 2.2667 14.4862 35.5351 0.9350 0.7217 8.2778 9.3876 1.4528 0.9374 20.5632 5.9694 3.1033 3.6636 5.5411 23.1240 81.6620 41.9115 59.3700 34.0315 3.8576 5.5168 2.6719 30.3483 72.8609 39.0141 41.5311 35.2116 34.0389 14.2227 50.3150 2.6420 33.6804 2.1924 21.4971 84.0755 73.4983 6.1199 33.4518 75.4426 7.2471 62.7561 137.6708 72.0060 40.9944 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 -0.02 -0.01 0.09 0.04 0.06 -0.05 0.02 0.01 0.32 0.08 0.06 0.09 0.00 -0.09 0.06 0.06 0.26 -0.03 -0.09 -0.15 -0.03 0.02 0.04 -0.04 0.03 0.06 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