Gaussian 09 GINC-KIMIK2073 CBGUSER 000278111 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.28729999999973 0 1 AuxInfo=1/0/N:26,25,12,10,11,8,9,22,23,14,15,16,17,20,21,24,13,19,18,6,7,3,4,5,2,1/E:(8,9)(10,11)(12,13)(14,15)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:52SOO1O1OCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2s6;s6;s7;s8;s9;s10s11;s6;s13;s13;s14;s15;s1;s5s16s17;s18;s18;s20;s21;s22s23;s5;s24;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2501.inp" -scrdir="/scratch/" chk=000278111.chk nprocshared=4 mem=3GB #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 000278111 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R51 R52 R53 R54 1 1 1 1 2 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 2 3 4 18 7 19 25 7 8 13 27 9 28 10 29 30 11 31 32 12 33 34 12 35 36 37 38 14 15 16 39 17 40 19 41 19 42 20 21 22 43 23 44 24 45 24 46 26 47 48 49 50 51 52 1.6797 1.4468 1.4428 1.7163 1.449 1.3802 1.4466 1.5501 1.5412 1.515 1.1226 1.5344 1.1204 1.5345 1.1075 1.1095 1.5306 1.1134 1.1098 1.534 1.1066 1.1115 1.5341 1.1149 1.1078 1.108 1.1051 1.407 1.4008 1.3904 1.0901 1.3982 1.094 1.4097 1.087 1.3995 1.0834 1.4007 1.3998 1.3937 1.0964 1.3947 1.0966 1.4071 1.0886 1.4057 1.0884 1.4914 1.0936 1.0978 1.0936 1.1005 1.1014 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 A98 2 2 2 3 3 4 1 19 7 7 7 8 8 13 2 2 2 6 6 9 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 12 12 35 10 10 10 11 11 37 6 6 14 13 13 16 13 13 17 14 14 19 15 15 19 1 1 20 5 5 16 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 5 5 5 47 47 48 24 24 24 50 50 51 1 1 1 1 1 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 4 18 4 18 18 7 25 8 13 27 13 27 27 6 9 28 9 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 14 15 15 16 39 39 17 40 40 19 41 41 19 42 42 20 21 21 16 17 17 22 43 43 23 44 44 24 45 45 24 46 46 23 26 26 47 48 49 48 49 49 50 51 52 51 52 52 106.3356 106.9141 99.3082 120.0974 111.2498 110.6438 119.611 117.7959 114.6322 110.3588 106.2836 109.1534 107.4063 108.7973 106.0451 113.4256 105.2444 113.1668 109.9013 108.7351 115.3955 108.0034 108.9574 109.8429 108.1383 106.1096 116.3261 109.2364 107.9641 108.8703 109.3427 104.4433 115.2779 108.7073 108.4518 109.4734 108.6667 105.8467 114.3225 109.4114 108.5988 109.3946 109.4614 105.2575 111.8639 109.0243 110.7181 108.7331 110.6868 105.5873 119.9675 120.6445 119.3836 120.7624 119.9261 119.3114 121.102 119.1358 119.762 118.6417 121.7985 119.5598 118.3244 119.9611 121.7144 120.0914 120.0168 119.8915 112.5605 125.6539 121.7857 120.1701 120.019 119.8094 120.2098 120.036 119.7523 120.1017 119.9256 119.9726 120.0672 119.8074 120.1251 119.5591 119.7753 120.6648 110.3584 101.8091 110.3551 110.9748 111.9423 110.966 111.5833 111.0981 113.132 106.8465 106.9563 106.8751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3 4 18 2 2 3 3 4 4 1 1 1 25 25 19 19 19 8 8 8 13 13 13 27 27 27 7 7 7 13 13 13 27 27 27 7 7 8 8 27 27 2 2 2 6 6 6 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 9 9 9 35 35 35 36 36 36 6 6 15 15 6 6 14 14 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 21 21 1 1 20 20 18 18 43 43 18 18 44 44 20 20 45 45 21 21 46 46 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 2 2 2 18 18 18 18 18 18 7 7 7 19 19 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 7 7 7 20 21 20 21 20 21 6 9 28 16 17 47 48 49 2 9 28 2 9 28 2 9 28 10 29 30 10 29 30 10 29 30 14 15 14 15 14 15 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 12 35 36 11 37 38 11 37 38 11 37 38 10 37 38 10 37 38 10 37 38 16 39 16 39 17 40 17 40 19 41 19 41 19 42 19 42 5 17 5 17 5 16 5 16 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 26 23 26 22 26 22 26 50 51 52 50 51 52 32.0043 -97.4396 147.5201 87.5095 -92.6851 -160.8029 19.0025 -24.626 155.1794 174.845 50.0435 -68.7 179.9994 -0.0089 -62.1033 -179.9848 62.1452 -36.9468 88.0145 -150.2183 86.7735 -148.2651 -26.498 -155.4223 -30.461 91.3062 -48.0928 -171.4172 73.7403 -172.454 64.2216 -50.6209 69.7476 -53.5768 -168.4193 125.7811 -54.9888 -107.3848 71.8453 9.5348 -171.2351 54.146 -69.5545 177.4382 -66.7208 169.5787 56.5714 170.8601 47.1596 -65.8477 -30.6256 -153.9337 91.4271 91.7216 -31.5865 -146.2257 -152.8976 83.7943 -30.845 54.1071 -68.9622 176.6461 177.9965 54.9271 -59.4646 -68.4666 168.464 54.0723 88.0012 -151.7072 -35.9666 -149.0975 -28.8058 86.9348 -33.936 86.3556 -157.9038 -77.0725 162.466 46.9128 46.006 -74.4556 169.9913 160.8592 40.3976 -75.1555 179.3831 -0.5249 0.1433 -179.7647 -179.4213 0.7413 -0.1867 179.9759 -0.0511 179.971 179.8574 -0.1205 0.1353 -179.9645 179.9717 -0.1281 179.9919 -0.0002 -0.0297 179.9782 179.9679 -0.041 0.0696 -179.9394 -179.8957 0.5566 0.2986 -179.249 179.9397 -0.5609 -0.2545 179.2449 -0.1181 -179.9578 179.4306 -0.4092 0.0299 179.8005 -179.4708 0.2997 -0.1062 -179.7856 179.7335 0.054 0.1502 179.8267 -179.6196 0.0569 -54.3806 64.7424 -175.0476 125.9436 -114.9335 5.2765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 312 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 52 52 52 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= 22578 NPrTT= 113198 LenC2= 19232 LenP2D= 58072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.68D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00341 0.00489 0.00641 0.00683 0.00739 0.00887 0.00919 0.01075 0.01364 0.01518 0.01555 0.01812 0.01867 0.01953 0.02009 0.02017 0.02028 0.02035 0.02069 0.02073 0.02085 0.02096 0.02105 0.02106 0.02111 0.02122 0.02129 0.02138 0.02142 0.02217 0.03140 0.03375 0.03739 0.04215 0.04379 0.04642 0.04677 0.04775 0.04801 0.05242 0.05650 0.05862 0.06306 0.06927 0.07175 0.07299 0.07662 0.07730 0.08433 0.08862 0.08947 0.09064 0.09188 0.09657 0.09950 0.10510 0.10598 0.11966 0.12464 0.12694 0.13315 0.13958 0.15026 0.15753 0.15952 0.15981 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16012 0.16020 0.16058 0.16105 0.16543 0.18218 0.19547 0.19816 0.20132 0.21164 0.21355 0.22002 0.22016 0.22749 0.23079 0.23904 0.24679 0.24949 0.24986 0.25191 0.25485 0.25878 0.26423 0.27694 0.27909 0.28100 0.28751 0.29207 0.29279 0.29555 0.29951 0.31317 0.31611 0.32128 0.32253 0.32347 0.32570 0.32649 0.32775 0.32838 0.32892 0.32906 0.33129 0.33413 0.33439 0.33572 0.33712 0.33927 0.33967 0.34059 0.34086 0.34403 0.34518 0.34662 0.34893 0.34984 0.35093 0.35314 0.35819 0.38376 0.39703 0.41303 0.41408 0.41710 0.41830 0.44800 0.44986 0.45093 0.45717 0.45824 0.46193 0.46703 0.49011 0.52433 0.60766 0.97906 RFO step: Lambda=-1.96185736D-07. 1 2 3 0.00119300 0.00000133 0.00000000 0.00000048 0.00000019 0.00000019 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 R51 R52 R53 R54 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 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3.54102 2.81725 2.65797 2.76466 2.95812 2.94868 2.89139 2.09650 2.91889 2.09729 2.93192 2.09480 2.08921 2.91888 2.09525 2.09778 2.93070 2.09452 2.09156 2.92785 2.09265 2.09479 2.09402 2.09847 2.68338 2.67793 2.66081 2.07343 2.67017 2.07104 2.67572 2.06795 2.67842 2.06856 2.65337 2.65161 2.66609 2.06830 2.67020 2.06904 2.68629 2.07134 2.68304 2.07053 2.86746 2.09376 2.07880 2.09383 2.08890 2.09048 2.08398 1.88086 1.90463 1.70234 2.10482 1.92108 1.90694 1.97235 2.04968 2.01833 1.95398 1.80559 1.92727 1.87367 1.87367 1.85178 1.96269 1.87443 2.00445 1.88148 1.88366 2.05331 1.85282 1.89462 1.91486 1.88782 1.85029 2.04703 1.88768 1.85814 1.89470 1.91603 1.85051 2.03333 1.87539 1.89766 1.90989 1.87987 1.86060 2.02329 1.89982 1.87506 1.89330 1.90924 1.85616 1.97330 1.89459 1.93009 1.88181 1.92778 1.85122 2.10754 2.11926 2.05636 2.12100 2.08459 2.07760 2.12168 2.07929 2.08219 2.08973 2.12207 2.07138 2.08564 2.08520 2.11233 2.06074 2.06280 2.15945 2.01364 2.17761 2.09194 2.05157 2.10387 2.12762 2.05054 2.10783 2.12463 2.11594 2.08117 2.08608 2.11628 2.08055 2.08635 2.07257 2.09974 2.11080 1.94502 1.83560 1.94440 1.91350 1.91071 1.91321 1.94160 1.93717 1.94978 1.86811 1.88412 1.87967 0.61215 -1.70212 2.60088 1.63430 -1.52779 -2.69259 0.42851 -0.34403 2.77706 -2.80366 1.27458 -0.79515 -3.14001 0.00226 -1.06994 3.14116 1.06975 -0.73660 1.44280 -2.74030 1.49135 -2.61244 -0.51236 -2.77977 -0.60037 1.49971 -0.68881 -2.83985 1.46078 -2.92999 1.20215 -0.78040 1.31584 -0.83521 -2.81776 2.01764 -1.13135 -1.98980 1.14439 0.04755 -3.10144 0.93431 -1.21412 3.08688 -1.18570 2.94905 0.96687 2.99861 0.85018 -1.13201 -0.62410 -2.77293 1.50285 1.49521 -0.65361 -2.66103 -2.77714 1.35723 -0.65019 0.93466 -1.20463 3.07542 3.07950 0.94022 -1.06292 -1.18814 2.95576 0.95262 1.48436 -2.71167 -0.68762 -2.66799 -0.58084 1.44322 -0.65191 1.43524 -2.82389 -1.25664 2.93205 0.91659 0.88608 -1.20841 3.05932 2.90390 0.80941 -1.20605 3.13375 -0.00638 -0.00070 -3.14083 -3.13878 0.01082 -0.00438 -3.13796 0.00286 -3.13938 -3.14019 0.00076 0.00722 -3.14109 3.14079 -0.00752 -3.14096 0.00000 0.00126 -3.14097 3.13597 -0.00493 0.00120 -3.13970 3.12416 -0.00028 0.00430 -3.12015 -3.12204 -0.00044 -0.00220 3.11940 -0.00084 -3.14075 3.12336 -0.01655 -0.00343 3.13451 -3.12482 0.01312 -0.00444 -3.13249 3.13547 0.00742 0.00665 3.13460 -3.13128 -0.00332 -0.94437 1.13374 -3.05127 2.21107 -1.99400 0.10417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000018 0.004538 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.144991e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 2 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 2 3 4 18 7 19 25 7 8 13 27 9 28 10 29 30 11 31 32 12 33 34 12 35 36 37 38 14 15 16 39 17 40 19 41 19 42 20 21 22 43 23 44 24 45 24 46 26 47 48 49 50 51 52 1.8768 1.6239 1.6205 1.8738 1.4906 1.4066 1.4629 1.5655 1.5604 1.53 1.1094 1.5446 1.1099 1.5515 1.1085 1.1056 1.5446 1.1088 1.1101 1.5508 1.1084 1.1068 1.5493 1.1074 1.1085 1.1081 1.1105 1.42 1.4171 1.408 1.0972 1.413 1.0959 1.4159 1.0943 1.4173 1.0946 1.4041 1.4031 1.4108 1.0945 1.413 1.0949 1.4215 1.0961 1.4198 1.0957 1.5174 1.108 1.1001 1.108 1.1054 1.1062 1.1028 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A97 A98 2 2 2 3 3 4 1 19 7 7 7 8 8 13 2 2 2 6 6 9 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 12 12 35 10 10 10 11 11 37 6 6 14 13 13 16 13 13 17 14 14 19 15 15 19 1 1 20 5 5 16 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 5 5 5 47 47 48 24 24 24 50 50 51 1 1 1 1 1 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 4 18 4 18 18 7 25 8 13 27 13 27 27 6 9 28 9 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 14 15 15 16 39 39 17 40 40 19 41 41 19 42 42 20 21 21 16 17 17 22 43 43 23 44 44 24 45 45 24 46 46 23 26 26 47 48 49 48 49 49 50 51 52 51 52 52 107.7744 109.1331 97.4908 120.5893 110.084 109.2765 112.9986 117.4315 115.633 111.9548 103.4557 110.4226 107.3604 107.356 106.0868 112.4756 107.4036 114.8378 107.7983 107.9213 117.6493 106.1617 108.5495 109.7115 108.1609 106.0174 117.2893 108.1565 106.462 108.5601 109.78 106.0226 116.5093 107.4502 108.7261 109.4232 107.7088 106.6038 115.9149 108.8552 107.4324 108.4843 109.3934 106.3506 113.0607 108.5442 110.5914 107.8233 110.4527 106.0677 120.7526 121.4253 117.8208 121.5242 119.4399 119.0359 121.564 119.133 119.3014 119.731 121.5828 118.6862 119.4959 119.4759 121.027 118.0728 118.1895 123.7266 115.3722 124.7648 119.863 117.5467 120.5391 121.9068 117.4883 120.7702 121.7314 121.2344 119.2426 119.523 121.2532 119.2056 119.5409 118.7497 120.3071 120.9386 111.4422 105.169 111.4079 109.6359 109.4747 109.6201 111.2431 110.9913 111.7121 107.0362 107.9527 107.7008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 3 4 18 2 2 3 3 4 4 1 1 1 25 25 19 19 19 8 8 8 13 13 13 27 27 27 7 7 7 13 13 13 27 27 27 7 7 8 8 27 27 2 2 2 6 6 6 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 9 9 9 35 35 35 36 36 36 6 6 15 15 6 6 14 14 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 21 21 1 1 20 20 18 18 43 43 18 18 44 44 20 20 45 45 21 21 46 46 22 22 22 23 23 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 2 2 2 18 18 18 18 18 18 7 7 7 19 19 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 7 7 7 20 21 20 21 20 21 6 9 28 16 17 47 48 49 2 9 28 2 9 28 2 9 28 10 29 30 10 29 30 10 29 30 14 15 14 15 14 15 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 12 35 36 11 37 38 11 37 38 11 37 38 10 37 38 10 37 38 10 37 38 16 39 16 39 17 40 17 40 19 41 19 41 19 42 19 42 5 17 5 17 5 16 5 16 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 23 26 23 26 22 26 22 26 50 51 52 50 51 35.1443 -97.4536 149.0897 93.648 -87.5212 -154.2715 24.5593 -19.6932 159.1377 -160.7218 72.9497 -45.6482 -179.8978 0.1381 -61.3153 179.964 61.2801 -42.2063 82.677 -157.0105 85.4351 -149.6816 -29.3692 -159.2775 -34.3942 85.9183 -39.5246 -162.7721 83.6328 -167.9257 68.8268 -44.7682 75.3363 -47.9112 -161.5062 115.618 -64.8036 -114.0052 65.5731 2.7355 -177.6861 53.526 -69.5748 176.8595 -67.9358 168.9634 55.3977 171.8196 48.7188 -64.8469 -35.6925 -158.8081 86.1779 85.7397 -37.3759 -152.3899 -159.0466 77.8377 -37.1762 53.5778 -68.9979 176.2287 176.4723 53.8966 -60.8768 -68.0497 169.3746 54.6012 85.0281 -155.3882 -39.4192 -152.8847 -33.301 82.668 -37.3753 82.2084 -161.8226 -72.0287 167.974 52.4942 50.7425 -69.2549 175.2653 166.3599 46.3626 -69.1172 179.545 -0.3683 -0.0481 -179.9615 -179.8337 0.6287 -0.2434 -179.781 0.1664 -179.869 -179.9199 0.0447 0.4118 -179.9733 179.9486 -0.4365 -179.9628 0.0032 0.0716 -179.9624 179.6765 -0.286 0.0678 -179.8948 179.0094 -0.0134 0.2484 -178.7744 -178.8892 -0.0272 -0.1295 178.7324 -0.0484 -179.9526 178.9602 -0.944 -0.1931 179.5987 -179.0434 0.7484 -0.2546 -179.4837 179.6494 0.4203 0.3794 179.6035 -179.4117 -0.1876 -54.1862 64.8808 -174.9 126.6018 -114.3312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.00390 -0.00385 0.01009 0.00227 -0.10464 0.03541 -0.12643 -0.00901 -0.04094 0.03382 0.00015 0.00433 0.00214 -0.00139 0.00701 0.00484 0.00246 0.00189 -0.00072 0.00181 -0.01422 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1.3595 5.2698 2.5455 6.0082 -161.0637 -140.6960 -167.6086 19.6725 11.8809 -0.1113 -4.6076 15.7601 -11.1525 19.6725 11.8809 -0.1113 -29.2095 168.3697 -2.1658 -50.1021 73.5846 33.0714 -20.2725 31.5504 0.4236 -4.4518 -7668.4884 -5647.7293 -1282.1583 390.7148 421.6382 23.3056 -153.3035 281.2452 -220.4104 -2097.4281 -1490.4615 -1193.8844 -17.0794 88.3774 53.1424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.28729999999973 AuxInfo=1/0/N:26,25,12,10,11,8,9,22,23,14,15,16,17,20,21,24,13,19,18,6,7,3,4,5,2,1/E:(8,9)(10,11)(12,13)(14,15)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:52SOO1O1OCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2s6;s6;s7;s8;s9;s10s11;s6;s13;s13;s14;s15;s1;s5s16s17;s18;s18;s20;s21;s22s23;s5;s24;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1812682 0.1520124 0.0972712 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= 313 313 314 314 314 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 113198 LenC2= 19077 LenP2D= 57186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.04D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 313 313 313 313 313 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1512.23234921796 -1512.50239466791 -0.270045449947 -1512.79399544073 -0.291600772828 -1511.03824665441 1.755748786325 -1512.80179168075 -1.763545026338 -1512.96434245769 -0.162550776943 -1512.99559074889 -0.031248291199 -1512.99870018249 -0.003109433600 -1512.99919071554 -0.000490533050 -1512.99920768733 -0.000016971790 -1512.99921105987 -0.000003372541 -1512.99918237333 0.000028686537 -1512.99919485684 -0.000012483509 -1512.99919381224 0.000001044600 -1512.99919503241 -0.000001220167 -1512.99919505739 -0.000000024984 -1512.99919505959 -0.000000002195 -1512.99919506002 -0.000000000432 -1512.99919506000 0.000000000020 -1512.99919505999 0.000000000007 -1512.99919506 20 1.508648877029e+03 -8.790588549216e+03 3.145927237567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 402653184 MDV= 402442851 LenX= 402442851 LenY= 402340010 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34866518e-01 2.07329299e+00 1.00147315e+00 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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036429983 0.069841133 0.063635934 -0.028968297 0.008383903 0.048796962 -0.039516140 0.022299101 -0.180535020 0.109410845 -0.141652595 0.053976620 -0.010169985 0.006497566 -0.000358073 -0.007465362 -0.000438271 -0.002937483 -0.017995300 -0.005002412 -0.018153926 0.003371245 0.004256275 0.008317696 0.002967790 -0.004156893 -0.015259702 0.007988419 -0.000751539 0.009610828 0.009065469 -0.006503693 -0.000678526 0.002916175 -0.008997189 0.003926027 -0.000075026 -0.011497785 -0.001122184 -0.002740792 -0.005003842 -0.000247557 0.009870604 0.000355514 0.001454496 0.001317680 -0.000424025 0.000325290 0.001493912 0.002856238 0.000014861 0.023616492 0.053104913 0.022837911 -0.012470687 -0.004528913 -0.001239817 0.002144406 -0.016725382 0.008364172 -0.011917174 -0.002285879 -0.015296445 0.000448933 0.000090227 -0.000199780 0.001188818 0.000854395 0.000286195 0.000791261 0.005968332 0.001687778 -0.013744788 0.000035720 -0.001015160 0.005209912 0.011988978 0.004893646 0.005670273 0.008312041 0.000139860 -0.002863678 -0.007476821 0.003834438 -0.001784365 0.000582672 -0.001861782 -0.002749075 -0.001026970 -0.001174932 -0.001524147 0.000801753 0.003199883 -0.001509926 0.002441860 0.002065816 -0.000858640 0.000412311 0.001504177 -0.002728067 -0.003068614 -0.000441465 -0.006111641 -0.002382980 -0.000036243 -0.001593829 0.000367596 -0.002207765 0.000832028 0.000194776 -0.000303379 -0.002410495 -0.001280649 -0.000448038 -0.001254539 -0.004518969 -0.000625561 0.000731654 -0.000035700 0.000225181 -0.004307480 0.002012028 -0.000222258 0.003146679 0.006645406 0.000667200 -0.000610409 -0.000558347 -0.001490247 0.000061100 -0.001789046 0.000263107 0.002363492 -0.000021180 0.003778845 -0.000616063 0.003788155 -0.001768747 0.006005564 0.004307508 0.006245725 0.003452453 0.007567339 0.000755872 0.006860967 0.004974309 -0.004656980 -0.000283965 -0.000176941 0.003693890 0.003583840 -0.000113881 0.000607037 -0.001810159 0.001478462 -0.002828380 0.180535020 0.024157570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1513.08339565057 -1513.08336703360 0.000028616966 -1513.08335404384 0.000012989761 -1513.08336924838 -0.000015204538 -1513.08381843285 -0.000449184475 -1513.08382730480 -0.000008871947 -1513.08382489059 0.000002414207 -1513.08382744841 -0.000002557819 -1513.08382758087 -0.000000132455 -1513.08382758217 -0.000000001303 -1513.08382758241 -0.000000000237 -1513.08382758269 -0.000000000282 -1513.08382758266 0.000000000028 -1513.08382758 13 1.506370352949e+03 -8.638759656829e+03 3.071787372110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 402653184 MDV= 402442851 LenX= 402442851 LenY= 402340010 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.307177 -18.794807 -18.789237 -18.778434 -18.776710 -9.969239 -9.959796 -9.950450 -9.950402 -9.949123 -9.943963 -9.943483 -9.935993 -9.935146 -9.914434 -9.910078 -9.903609 -9.903532 -9.901902 -9.899509 -9.898563 -9.888494 -9.885187 -9.881783 -9.880232 -9.878528 -7.897948 -5.917752 -5.916275 -5.915131 -0.991456 -0.964354 -0.910311 -0.891515 -0.817026 -0.775632 -0.744701 -0.735388 -0.710060 -0.701533 -0.682901 -0.675746 -0.670727 -0.660985 -0.626846 -0.615352 -0.583548 -0.579996 -0.572623 -0.551283 -0.546502 -0.522809 -0.502372 -0.485682 -0.484263 -0.474284 -0.456081 -0.450559 -0.437050 -0.434399 -0.425227 -0.416492 -0.411226 -0.408697 -0.406716 -0.403171 -0.397663 -0.396896 -0.393241 -0.381102 -0.371192 -0.370721 -0.364163 -0.361468 -0.355217 -0.347021 -0.345400 -0.341252 -0.334231 -0.330982 -0.328551 -0.323516 -0.310388 -0.297594 -0.289897 -0.281530 -0.276509 -0.274601 -0.271481 -0.263906 -0.261510 -0.259296 -0.258195 -0.254663 -0.251027 -0.247807 -0.245872 -0.228308 -0.222861 -0.185773 -0.115139 -0.083566 -0.069049 -0.035314 -0.032636 -0.021170 -0.001102 0.013500 0.044804 0.066702 0.070565 0.073722 0.088571 0.090676 0.092899 0.098247 0.099422 0.109946 0.114475 0.117136 0.119890 0.127309 0.131607 0.133883 0.136867 0.138878 0.144751 0.147291 0.151380 0.155586 0.158699 0.160771 0.163844 0.167561 0.169107 0.173339 0.177642 0.180620 0.183595 0.188809 0.190258 0.196345 0.203276 0.213888 0.216049 0.224080 0.226026 0.228690 0.231660 0.241336 0.245073 0.246970 0.258500 0.262583 0.273841 0.276283 0.284006 0.288356 0.293073 0.294877 0.297942 0.305189 0.305908 0.308732 0.313487 0.319580 0.321035 0.325306 0.326290 0.333603 0.335816 0.340069 0.346995 0.351961 0.357874 0.359382 0.363990 0.370357 0.372041 0.376175 0.384669 0.386542 0.392419 0.393427 0.400351 0.404187 0.409137 0.412664 0.418133 0.422207 0.425055 0.433942 0.440362 0.445296 0.451603 0.457874 0.467382 0.472470 0.481166 0.485238 0.492007 0.496071 0.502756 0.510637 0.518550 0.531622 0.549614 0.559887 0.565801 0.580780 0.581888 0.590338 0.597425 0.600085 0.615142 0.622165 0.630507 0.633897 0.647463 0.659379 0.665026 0.672448 0.701771 0.705852 0.723990 0.731943 0.743188 0.756585 0.775928 0.784908 0.790874 0.797647 0.799498 0.811912 0.815948 0.840757 0.856847 0.865306 0.872246 0.879370 0.904747 0.916896 0.930797 0.946237 0.955107 0.960986 0.973527 0.976542 0.988305 0.992494 1.000230 1.017266 1.024965 1.036429 1.046152 1.047246 1.051808 1.062915 1.074192 1.082215 1.085941 1.095962 1.111774 1.129770 1.132885 1.140617 1.149108 1.155212 1.166597 1.182724 1.191221 1.196047 1.222924 1.225516 1.236337 1.255118 1.276429 1.306701 1.330767 1.367714 1.375067 1.401744 1.422196 1.440209 1.477268 1.502125 1.528927 1.547274 1.753263 1.791912 5.055921 5.125171 5.189349 7.368422 22.266238 22.326869 22.497945 22.503314 22.512644 22.543844 22.558271 22.580423 22.587796 22.589022 22.608137 22.630210 22.661167 22.671042 22.684912 22.689550 22.701393 22.724472 22.741867 22.752818 22.801462 41.413991 41.426133 41.521421 41.562831 191.608866 121.098210 29.118074 29.116534 29.118586 29.118407 15.953158 15.957075 15.958385 15.958978 15.956768 15.954455 15.954591 15.954969 15.954941 15.955894 15.956830 15.954326 15.954461 15.954841 15.953894 15.954481 15.956824 15.957701 15.958499 15.958245 15.958120 18.407601 17.469815 17.475900 17.476828 2.570120 2.538442 2.641785 2.867082 1.532726 1.515594 1.661905 1.491559 1.624006 1.480880 1.627038 1.581438 1.710938 1.646015 1.691113 2.115239 1.465046 1.475696 1.526644 1.452662 1.587754 1.567948 1.428909 1.486744 1.556953 1.479272 1.577195 1.384768 1.516255 1.441400 1.341684 1.363072 1.154448 1.239729 1.733643 1.882447 1.018536 1.095240 1.172803 1.156470 1.263936 1.365703 1.183806 1.256388 1.214380 1.218218 1.412258 1.407943 1.256083 1.344334 1.323791 1.335134 1.561289 1.497242 1.492909 1.299589 1.910556 1.693318 1.490812 1.602659 1.768495 1.318846 1.445348 1.657706 1.853845 2.158296 1.952625 2.107797 1.214510 1.698773 3.260133 2.129674 1.405343 1.407210 2.606369 1.656411 2.772925 2.908937 1.857911 1.665318 1.542492 1.288636 1.223847 1.234380 1.230764 1.179223 1.567790 1.118347 1.267794 1.258568 1.262117 1.298050 1.156038 1.184235 1.104419 1.241734 1.256193 1.391415 1.319820 1.321392 1.325360 1.216381 1.340871 1.264558 1.453739 1.361512 1.346528 1.143342 1.444191 1.388749 1.346203 1.525162 1.408389 1.194456 1.461258 1.417631 1.238214 1.429173 1.138038 1.350138 1.298076 1.126951 1.403002 1.225917 1.534854 1.425724 1.497401 1.545321 1.643244 1.398260 1.731556 1.729673 1.412322 1.610333 1.731374 1.633868 1.616480 1.446524 1.466752 1.578951 1.852556 1.541662 1.899795 1.798656 1.546177 1.814010 1.664299 1.484397 1.580594 1.635857 2.001820 2.384683 1.983389 2.029159 1.938632 1.910870 2.125844 2.025686 1.974264 1.840866 2.366342 2.077780 1.929687 1.742753 2.108656 1.939039 1.979388 2.225865 2.009112 2.083877 2.022303 2.382471 2.047372 2.192019 2.299653 1.970718 1.828491 2.181528 1.956446 2.098031 2.405563 2.459431 2.949887 2.559508 2.420788 1.984670 2.564842 2.929731 2.220392 2.292316 2.257491 2.180552 2.428222 2.546528 2.447698 2.136838 2.342414 2.404067 2.508499 2.551299 2.487569 2.492614 2.474709 2.666888 2.484628 2.448080 2.888818 2.789164 2.862532 2.783402 3.016817 2.845899 2.927708 2.958020 2.876316 3.094160 2.994577 3.004282 3.037030 2.965599 2.978707 3.070471 3.050980 2.797038 2.597786 2.561159 2.946819 2.935915 3.042200 2.690917 2.746296 2.982499 2.927603 2.696533 2.763528 2.815287 2.832949 2.804811 2.761486 2.933799 3.003992 2.743802 2.837987 2.721081 2.967484 2.595894 2.873622 2.914673 2.827423 3.085741 3.139382 2.988303 3.941910 2.994120 3.150849 3.798988 3.515509 3.504934 5.040262 5.375154 13.841455 13.880863 13.813735 29.749315 57.407854 57.409071 57.417959 57.413290 57.390799 57.407895 57.410071 57.412650 57.405462 57.406421 57.403298 57.384153 57.397183 57.395779 57.391825 57.378390 57.383865 57.391153 57.395356 57.383559 57.385195 105.855180 105.853953 105.843611 105.841439 495.384280 1.506370352949D+03 PT12507.200S 2018-03-25T20:21:45.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74092 1.22755 0.97516 1.00581 1.16508 0.34921 1.79826 1.80093 1.79978 0.20863 0.20765 0.20768 0.72515 0.76349 0.74759 0.42997 0.41623 0.31632 1.13239 0.85927 0.93264 0.97519 0.97351 1.28465 1.16992 0.24819 0.49515 0.44023 1.13251 0.85905 0.95612 1.02568 1.19794 1.24496 0.97321 0.43178 0.45890 0.26667 1.13252 0.85904 0.95726 1.02050 1.13706 1.07416 1.20414 0.38413 0.32875 0.43029 1.13228 0.85938 0.94332 0.89174 1.17215 0.96623 1.31240 0.37777 0.12773 0.47786 1.17429 0.81389 0.71868 0.67442 0.88076 0.89063 0.86536 0.11303 0.07897 0.04188 1.17449 0.81391 0.74499 0.59836 0.73207 0.90342 0.90056 -0.03830 0.09635 0.07930 1.17430 0.81414 0.72569 0.62222 0.90061 0.90220 0.85635 0.16730 0.14882 0.13174 1.17426 0.81413 0.72036 0.65077 0.91760 0.85648 0.90293 0.23729 0.05846 0.18175 1.17428 0.81420 0.72316 0.62791 0.90181 0.86516 0.89807 0.18586 0.08101 0.14622 1.17427 0.81422 0.72225 0.62402 0.90985 0.88883 0.86915 0.18085 0.15103 0.07839 1.17428 0.81420 0.72529 0.61605 0.90012 0.89374 0.87121 0.14640 0.15358 0.07478 1.17434 0.81383 0.75061 0.40721 0.91661 0.90612 0.78471 -0.22787 -0.22535 0.20474 1.17437 0.81398 0.75164 0.54368 0.92538 0.93749 0.76524 0.10145 0.19599 0.25432 1.17433 0.81390 0.74923 0.55844 0.95252 0.91921 0.76254 0.20701 -0.01006 0.23636 1.17432 0.81406 0.74888 0.53901 0.94380 0.91068 0.78759 0.18056 0.02381 0.24462 1.17426 0.81405 0.74280 0.53345 0.90651 0.94543 0.81034 0.04372 0.14549 0.29079 1.17418 0.81389 0.74943 0.51911 0.88762 0.88097 0.92174 0.14632 -0.08244 0.05289 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74108 1.22730 0.97860 1.00419 1.15724 0.56849 1.79635 1.79718 1.79602 0.20922 0.20885 0.20915 0.68802 0.70437 0.68554 0.41966 0.43229 0.40785 1.13271 0.85901 0.96344 0.97927 1.00788 1.26757 1.02662 0.31265 0.48106 0.40688 1.13287 0.85887 0.98203 1.01840 1.11269 1.19155 0.95260 0.43720 0.48107 0.34785 1.13287 0.85887 0.98269 1.01473 1.00362 1.03181 1.22234 0.37671 0.39291 0.48755 1.13233 0.85936 0.94526 0.90174 1.17034 0.95364 1.30477 0.38254 0.14247 0.47417 1.17432 0.81390 0.71886 0.68407 0.87291 0.88585 0.86268 0.12438 0.06492 0.05753 1.17452 0.81388 0.74245 0.63291 0.72588 0.88859 0.90775 -0.04068 0.07825 0.10590 1.17432 0.81415 0.72495 0.63391 0.89871 0.90075 0.84871 0.16015 0.15632 0.13094 1.17429 0.81416 0.72417 0.63907 0.91342 0.85255 0.89738 0.21973 0.04847 0.17901 1.17430 0.81422 0.72288 0.63806 0.89930 0.85720 0.89704 0.18217 0.07349 0.14334 1.17430 0.81425 0.72484 0.61637 0.90142 0.89108 0.86165 0.17818 0.15216 0.06638 1.17431 0.81423 0.72448 0.62787 0.90018 0.88494 0.86530 0.15384 0.13809 0.07890 1.17438 0.81389 0.74980 0.42459 0.90290 0.89757 0.78686 -0.22270 -0.20642 0.17974 1.17440 0.81401 0.75116 0.56333 0.91080 0.92841 0.77001 0.10821 0.19056 0.25205 1.17437 0.81391 0.74987 0.57002 0.93668 0.91081 0.76745 0.19588 0.00910 0.24395 1.17434 0.81409 0.74864 0.54511 0.93252 0.90199 0.79302 0.17445 0.02164 0.24314 1.17431 0.81407 0.74368 0.54331 0.89389 0.93632 0.80786 0.05445 0.12959 0.28100 1.17444 0.81390 0.75231 0.57559 0.89070 0.83301 0.85243 0.04678 -0.04093 0.13315 1.17448 0.81402 0.77555 0.32863 0.89720 0.81107 0.81815 -0.02857 -0.08501 0.18536 1.17439 0.81404 0.75622 0.54341 0.85305 0.95773 0.80236 0.07545 0.16541 0.10781 1.17439 0.81403 0.75692 0.53948 0.88795 0.89385 0.83084 0.19823 -0.06108 0.19546 1.17439 0.81406 0.75304 0.55475 0.88006 0.90208 0.82844 0.21261 -0.00985 0.22191 1.17440 0.81405 0.75403 0.55088 0.86309 0.92748 0.81747 0.13211 0.20069 0.16691 1.17446 0.81405 0.76350 0.38556 0.85157 0.90660 0.80004 -0.05338 -0.16422 0.06735 1.17435 0.81432 0.74808 0.68506 0.92644 0.75365 0.95500 0.19399 0.10227 0.18440 1.17418 0.81433 0.72328 0.73486 0.92672 0.89075 0.91818 0.22759 0.17871 0.20963 0.51568 0.27364 0.51184 0.22380 0.51564 0.27448 0.51598 0.25432 0.51196 0.25475 0.51210 0.28593 0.51554 0.29400 0.51297 0.26871 0.51175 0.26503 0.51483 0.28909 0.51538 0.29294 0.51427 0.30239 0.51682 0.24978 0.51387 0.23267 0.51194 0.24029 0.51632 0.25015 0.50676 0.20662 0.50652 0.20794 0.51379 0.24051 0.51468 0.24011 0.51189 0.26952 0.51316 0.24217 0.51199 0.27063 0.50687 0.25604 0.50594 0.25230 0.51070 0.26073 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 51 52 S O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.968603 -0.437080 -0.515138 -0.504104 -0.266609 -0.259417 -0.029459 -0.442917 -0.462250 -0.401991 -0.380635 -0.362144 0.499405 -0.462932 -0.372043 -0.348944 -0.378474 -0.031368 0.309116 -0.249879 -0.230069 -0.331490 -0.401105 0.454466 -0.537558 -0.798250 0.210680 0.264356 0.209876 0.229706 0.233288 0.201970 0.190455 0.218326 0.223228 0.196083 0.191686 0.183341 0.233393 0.253456 0.247770 0.233535 0.286628 0.285541 0.245695 0.245204 0.218588 0.244664 0.217373 0.237094 0.241760 0.228568 0.00000 5.47651174e-01 1.79335793e+00 1.55024746e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3920 4.5583 3.9403 6.1840 -157.9275 -137.1138 -174.3609 18.3976 14.0411 1.5972 -1.4601 19.3536 -17.8935 18.3976 14.0411 1.5972 9.7918 147.1839 46.5347 -47.5056 55.7225 53.6465 -31.8778 19.1698 23.7845 -5.9552 -7408.0241 -5890.6798 -1513.5473 341.1939 449.1910 -90.5290 -87.4397 222.0324 -166.8518 -2171.6802 -1551.7399 -1309.2305 8.6460 114.0300 28.4672 0 -1513.0838276 7.941E-9 3.71E-5 -1.0855403,14.3889017,-13.3033613,13.6781981,10.4391887,1.187493 C01 [X(C21H26O4S1)] 0.5476512 1.7933579 1.5502475 @ -0.000077194 0.000019187 0.000284001 0.000202068 0.000006967 -0.000126259 -0.000065069 0.000037944 -0.000089845 0.000039375 -0.000022419 0.000005776 -0.000001036 -0.000020150 -0.000011134 0.000013033 -0.000004642 -0.000033557 -0.000122612 -0.000000395 0.000006673 -0.000003807 -0.000003362 0.000005692 0.000025253 0.000003688 -0.000033894 0.000008884 0.000011345 0.000013153 -0.000001020 -0.000005245 -0.000000718 0.000014695 -0.000013939 0.000019515 0.000014555 -0.000000798 -0.000009354 -0.000022023 0.000006806 0.000004113 0.000015941 -0.000017177 0.000003287 0.000008630 -0.000030399 -0.000000414 0.000008002 -0.000000740 -0.000000423 -0.000029655 -0.000112996 -0.000095710 -0.000030579 0.000032618 -0.000007551 0.000010014 0.000004215 0.000022596 0.000001891 0.000037678 0.000015895 0.000000082 -0.000015555 0.000000715 -0.000001247 -0.000011002 -0.000021794 0.000002898 0.000023508 0.000011310 -0.000013972 0.000024022 -0.000000156 -0.000002346 -0.000006945 0.000000665 0.000004477 0.000004804 0.000003694 -0.000004299 -0.000008917 0.000007946 -0.000012896 0.000004384 -0.000002262 -0.000005023 0.000006142 0.000007175 0.000004091 0.000002459 0.000018839 -0.000004524 0.000001070 0.000009466 0.000005196 0.000010894 0.000003460 -0.000003448 0.000000568 -0.000004258 -0.000004498 0.000001978 0.000008256 -0.000002698 -0.000004524 0.000001406 -0.000008964 -0.000005008 -0.000005159 -0.000010718 0.000003649 0.000000193 -0.000001238 -0.000008498 0.000000260 0.000002780 0.000000057 0.000007122 -0.000006634 0.000010075 -0.000004821 0.000004144 0.000006895 -0.000000904 0.000002722 -0.000000280 0.000001407 0.000002177 -0.000002629 -0.000005527 0.000004910 -0.000002074 0.000004532 0.000000060 0.000006122 -0.000002001 0.000007329 0.000006148 0.000006654 0.000007192 0.000010233 -0.000002073 0.000010643 0.000006129 -0.000012005 0.000010635 -0.000003685 0.000003979 0.000008852 0.000006255 -0.000008081 -0.000005027 0.000005537 0.000000123 348.28729999999973 AuxInfo=1/0/N:26,25,12,10,11,8,9,22,23,14,15,16,17,20,21,24,13,19,18,6,7,3,4,5,2,1/E:(8,9)(10,11)(12,13)(14,15)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:52SOO1O1OCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2s6;s6;s7;s8;s9;s10s11;s6;s13;s13;s14;s15;s1;s5s16s17;s18;s18;s20;s21;s22s23;s5;s24;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000278111 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H26O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.28729999999973 0 1 AuxInfo=1/0/N:26,25,12,10,11,8,9,22,23,14,15,16,17,20,21,24,13,19,18,6,7,3,4,5,2,1/E:(8,9)(10,11)(12,13)(14,15)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:52SOO1O1OCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2s6;s6;s7;s8;s9;s10s11;s6;s13;s13;s14;s15;s1;s5s16s17;s18;s18;s20;s21;s22s23;s5;s24;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3437.inp" -scrdir="/scratch/" chk=000278111-Freq.chk nprocshared=4 mem=3GB #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 000278111 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000419 0.000072 0.077950 0.023990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.182669e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2547.5181370042 320 740 320 100 100 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 52 52 52 1.00e+00 60 F C21H26O4S 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 0 0 348.28729999999973 AuxInfo=1/0/N:26,25,12,10,11,8,9,22,23,14,15,16,17,20,21,24,13,19,18,6,7,3,4,5,2,1/E:(8,9)(10,11)(12,13)(14,15)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:52SOO1O1OCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2s6;s6;s7;s8;s9;s10s11;s6;s13;s13;s14;s15;s1;s5s16s17;s18;s18;s20;s21;s22s23;s5;s24;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1812682 0.1520124 0.0972712 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= 22578 NPrTT= 113198 LenC2= 19077 LenP2D= 57186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.04D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 313 313 313 313 313 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1512.27929979332 -1512.52333043295 -0.244030639635 -1512.13690629734 0.386424135613 -1511.99071710967 0.146189187671 -1513.00039549649 -1.009678386825 -1512.87258916668 0.127806329814 -1513.06269123134 -0.190102064660 -1513.08060524370 -0.017914012364 -1513.08288186790 -0.002276624199 -1513.08335295186 -0.000471083952 -1513.08338074649 -0.000027794639 -1513.08338928746 -0.000008540970 -1513.08380965599 -0.000420368522 -1513.08381976582 -0.000010109830 -1513.08381338003 0.000006385782 -1513.08382070274 -0.000007322701 -1513.08382180637 -0.000001103637 -1513.08382182357 -0.000000017199 -1513.08382182445 -0.000000000884 -1513.08382182463 -0.000000000178 -1513.08382182469 -0.000000000060 -1513.08382182465 0.000000000046 -1513.08382182 22 1.506370524998e+03 -8.638760191231e+03 3.071787707404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 402653184 MDV= 402442319 LenX= 402442319 LenY= 402339478 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652340 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 5.60D+02 8.85D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.86D+02 3.19D+00. 156 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 9.45D-01 1.59D-01. 156 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 4.28D-04 1.78D-03. 100 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 4.55D-08 1.31D-05. 7 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 3.29D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.45D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 734 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.047 -1.271 325.706 28.951 9.513 191.991 545.038 -35.761 575.137 82.894 8.331 390.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11792.100S 2018-03-25T21:11:15.000+02:00 -88.30717 -18.79480 -18.78923 -18.77843 -18.77670 -9.96924 -9.95980 -9.95044 -9.95041 -9.94912 -9.94396 -9.94349 -9.93599 -9.93514 -9.91444 -9.91007 -9.90361 -9.90352 -9.90189 -9.89950 -9.89856 -9.88850 -9.88519 -9.88178 -9.88023 -9.87853 -7.89794 -5.91774 -5.91627 -5.91512 -0.99145 -0.96435 -0.91031 -0.89151 -0.81703 -0.77563 -0.74470 -0.73539 -0.71006 -0.70153 -0.68290 -0.67575 -0.67073 -0.66098 -0.62684 -0.61535 -0.58355 -0.58000 -0.57262 -0.55128 -0.54650 -0.52281 -0.50237 -0.48568 -0.48426 -0.47428 -0.45608 -0.45056 -0.43705 -0.43440 -0.42523 -0.41649 -0.41122 -0.40870 -0.40671 -0.40317 -0.39766 -0.39690 -0.39324 -0.38110 -0.37119 -0.37072 -0.36417 -0.36147 -0.35522 -0.34702 -0.34540 -0.34125 -0.33423 -0.33098 -0.32855 -0.32351 -0.31039 -0.29759 -0.28989 -0.28153 -0.27651 -0.27460 -0.27148 -0.26390 -0.26151 -0.25930 -0.25819 -0.25466 -0.25102 -0.24780 -0.24587 -0.22830 -0.22286 -0.18577 -0.11514 -0.08357 -0.06905 -0.03531 -0.03264 -0.02117 -0.00110 0.01354 0.04481 0.06671 0.07056 0.07372 0.08858 0.09068 0.09291 0.09825 0.09942 0.10994 0.11446 0.11713 0.11989 0.12731 0.13161 0.13389 0.13687 0.13888 0.14475 0.14729 0.15138 0.15559 0.15871 0.16079 0.16385 0.16757 0.16911 0.17334 0.17765 0.18063 0.18360 0.18881 0.19026 0.19635 0.20328 0.21390 0.21605 0.22408 0.22603 0.22871 0.23167 0.24133 0.24507 0.24698 0.25853 0.26261 0.27385 0.27629 0.28402 0.28838 0.29309 0.29487 0.29795 0.30521 0.30593 0.30875 0.31350 0.31959 0.32105 0.32531 0.32630 0.33361 0.33582 0.34007 0.34701 0.35197 0.35787 0.35938 0.36400 0.37036 0.37205 0.37619 0.38465 0.38654 0.39242 0.39346 0.40034 0.40420 0.40911 0.41263 0.41814 0.42220 0.42505 0.43395 0.44035 0.44529 0.45160 0.45786 0.46737 0.47248 0.48116 0.48523 0.49201 0.49607 0.50277 0.51067 0.51856 0.53163 0.54962 0.55988 0.56582 0.58079 0.58190 0.59033 0.59741 0.60008 0.61514 0.62218 0.63052 0.63390 0.64746 0.65937 0.66502 0.67242 0.70176 0.70586 0.72399 0.73194 0.74316 0.75657 0.77595 0.78491 0.79087 0.79765 0.79951 0.81190 0.81593 0.84079 0.85686 0.86529 0.87224 0.87940 0.90475 0.91691 0.93081 0.94625 0.95511 0.96100 0.97354 0.97655 0.98831 0.99250 1.00023 1.01727 1.02496 1.03643 1.04616 1.04725 1.05182 1.06290 1.07419 1.08222 1.08593 1.09596 1.11177 1.12976 1.13289 1.14060 1.14910 1.15522 1.16661 1.18274 1.19123 1.19605 1.22293 1.22551 1.23633 1.25512 1.27641 1.30671 1.33079 1.36772 1.37510 1.40175 1.42219 1.44020 1.47728 1.50214 1.52895 1.54728 1.75327 1.79191 5.05593 5.12520 5.18936 7.36844 22.26624 22.32687 22.49794 22.50331 22.51266 22.54384 22.55827 22.58042 22.58779 22.58902 22.60814 22.63021 22.66117 22.67104 22.68491 22.68955 22.70139 22.72447 22.74187 22.75282 22.80147 41.41400 41.42615 41.52143 41.56284 191.60888 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 51 52 S O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.968867 -0.437149 -0.515164 -0.504187 -0.266571 -0.259185 -0.029764 -0.442778 -0.462263 -0.402338 -0.380434 -0.362049 0.499505 -0.462985 -0.372045 -0.348942 -0.378431 -0.031681 0.308966 -0.249819 -0.229856 -0.331480 -0.401153 0.454504 -0.537537 -0.798225 0.210631 0.264382 0.209866 0.229673 0.233337 0.201980 0.190519 0.218428 0.223183 0.196037 0.191667 0.183318 0.233395 0.253441 0.247786 0.233532 0.286619 0.285469 0.245681 0.245235 0.218583 0.244657 0.217369 0.237090 0.241751 0.228564 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O C C C C C C C C C C C C C C C C C C C C C 0.968867 -0.437149 -0.515164 -0.504187 -0.266571 -0.048554 0.234617 -0.003240 -0.026946 0.006609 0.038786 0.012936 0.499505 -0.229590 -0.118605 -0.101156 -0.144899 -0.031681 0.308966 0.036800 0.055614 -0.085799 -0.155918 0.454504 0.143073 -0.090820 0.00000 3.88308344e-01 1.90728931e+00 1.45990070e+00 2.87046750e+02 -1.27061591e+00 3.25706363e+02 2.89512863e+01 9.51299835e+00 1.91990848e+02 -19.0124 -10.2370 -2.6205 -0.0021 -0.0015 -0.0007 6.6591 9.6160 12.6605 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.7856 3.5149 11.9542 24.5977 35.8691 40.6994 52.8335 62.4485 91.6063 107.7660 115.6341 131.2371 137.0681 144.3153 162.2904 184.5129 191.3213 221.0960 226.2226 244.8740 250.5664 269.2511 284.5353 299.7978 320.2301 356.3785 365.3301 383.5018 393.6295 394.6548 407.4084 414.6521 420.0729 459.8549 473.6351 481.5961 520.4686 531.2550 542.6732 582.9345 594.8798 621.4374 623.0283 657.1054 705.3766 713.6805 734.4598 742.3248 777.9534 782.0211 808.2540 816.4268 824.0090 828.6016 836.4771 844.1828 849.7812 863.9933 882.6895 889.1579 943.0992 945.0978 953.8183 961.3127 964.1990 983.9754 988.2064 988.7484 991.3473 997.5073 1004.5702 1017.9642 1050.1142 1053.7328 1054.1650 1070.6379 1105.4026 1112.6691 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