Gaussian 09 GINC-KIMIK2030 CBGUSER 000046340 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2590999999998 0 1 AuxInfo=1/0/N:12,10,11,13,14,21,7,8,9,20,16,22,6,17,18,19,15,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.3,10.3,12.3,14.3,15.3,16.3,20.1,21.1/rA:46SO1O1NNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s10s11;s9;s13;s4;s14s15;s1s15;s2s5s15;s3s4s5;s17;s20;s1s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s4;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32187.inp" -scrdir="/scratch/" chk=000046340.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 20 20 21 21 22 17 22 18 19 15 19 42 18 19 43 7 8 9 23 10 24 25 11 26 27 13 28 29 12 30 31 12 32 33 34 35 14 36 37 16 38 39 16 17 18 40 41 20 21 44 22 45 46 1.7149 1.7123 1.2242 1.2232 1.4537 1.3941 1.0153 1.3743 1.3742 1.0136 1.5347 1.5346 1.5276 1.0989 1.5271 1.0974 1.0937 1.527 1.0966 1.0976 1.5259 1.0973 1.0973 1.5256 1.097 1.0959 1.5255 1.0958 1.097 1.0957 1.097 1.5295 1.0936 1.0967 1.5285 1.0957 1.0959 1.5265 1.5254 1.536 1.0985 1.0979 1.3808 1.4248 1.0825 1.3775 1.0822 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 15 15 19 18 18 19 7 7 7 8 8 9 6 6 6 10 10 24 6 6 6 11 11 26 6 6 6 13 13 28 7 7 7 12 12 30 8 8 8 12 12 32 10 10 10 11 11 34 9 9 9 14 14 36 13 13 13 16 16 38 4 4 4 16 16 17 14 14 14 15 15 40 1 1 15 2 2 5 3 3 4 17 17 21 20 20 22 1 1 21 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 19 42 42 19 43 43 8 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 16 17 18 17 18 18 15 40 41 40 41 41 15 20 20 5 15 15 4 5 5 21 44 44 22 45 45 21 46 46 91.9469 113.4702 123.8892 122.5795 111.4614 124.2579 124.2778 110.8607 110.6762 108.2443 110.6796 107.8077 108.4632 111.6576 110.1143 111.5318 109.3437 106.8138 107.2212 111.6657 109.9774 109.8873 109.1904 109.1656 106.8282 111.2425 110.1096 109.5392 109.8247 109.2138 106.8037 111.6517 109.4544 109.6674 109.415 109.6005 106.9352 111.6558 109.6303 109.4125 109.6459 109.4454 106.934 111.5734 109.6851 109.4176 109.6789 109.4213 106.9518 111.0871 111.4172 109.7652 107.1602 109.8307 107.4817 111.3274 108.5085 108.5211 110.541 110.5477 107.2712 109.707 112.4092 99.3654 113.68 111.0879 109.7066 111.4952 109.3453 109.3888 110.1541 110.1733 106.1363 119.6258 111.7323 128.6419 125.7239 125.3603 108.9146 126.3546 126.8632 106.7821 112.2117 123.6718 124.116 112.067 124.5754 123.3576 112.0421 120.335 127.6229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 D143 D144 D145 22 22 17 17 19 19 19 42 42 42 15 15 42 42 19 19 43 43 18 18 43 43 8 8 8 9 9 9 23 23 23 7 7 7 9 9 9 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 4 4 4 17 17 17 18 18 18 4 4 16 16 18 18 4 4 16 16 17 17 1 1 15 15 17 17 44 44 20 20 45 45 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 17 17 22 22 15 15 15 15 15 15 19 19 19 19 18 18 18 18 19 19 19 19 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 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 15 20 21 46 16 17 18 16 17 18 3 5 3 5 2 15 2 15 3 4 3 4 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 13 28 29 13 28 29 13 28 29 12 30 31 12 30 31 12 30 31 12 32 33 12 32 33 12 32 33 14 36 37 14 36 37 14 36 37 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 16 38 39 16 38 39 16 38 39 15 40 41 15 40 41 15 40 41 14 40 41 14 40 41 14 40 41 1 20 1 20 1 20 2 5 2 5 2 5 21 44 21 44 22 45 22 45 1 46 1 46 -179.9727 -0.001 -0.0025 -179.974 -117.1763 115.2944 -0.6618 65.6091 -61.9202 -177.8764 -179.7945 0.3089 -2.5385 177.5649 178.9191 -0.692 -0.4889 179.9 -179.6349 0.261 -0.227 179.6689 54.6204 -67.0459 174.0435 177.833 56.1667 -62.7438 -63.4281 174.9056 55.9951 -54.6131 -175.996 66.6764 -177.8238 60.7933 -56.5343 63.7005 -57.6823 -175.0099 61.5432 -60.4498 -177.6185 -175.1394 62.8675 -54.3012 -57.0629 -179.056 63.7753 -54.7916 66.5082 -176.4711 67.3188 -171.3813 -54.3607 -176.9678 -55.668 61.3527 54.7775 176.4917 -66.5349 176.6152 -61.6706 55.3029 -66.9298 54.7844 171.7578 -178.7085 -59.3069 59.6291 -56.5502 62.8514 -178.2127 60.2623 179.6639 -61.4001 54.4684 176.2071 -66.7633 -66.8543 54.8844 171.914 176.1866 -62.0747 54.9549 -54.459 -176.2013 66.7706 -176.1642 62.0935 -54.9347 66.8343 -54.908 -171.9362 -178.6273 -56.7622 59.4908 59.457 -178.6779 -62.4248 -57.0031 64.862 -178.885 178.6258 56.5716 -59.266 57.9474 -64.1067 -179.9444 -60.6755 177.2703 61.4327 -65.261 56.3253 173.0845 61.5554 -176.8584 -60.0992 -174.1289 -52.5427 64.2165 10.4099 -169.5564 -114.9796 65.0541 119.9626 -60.0038 -178.8225 0.7904 -63.3614 116.2515 63.177 -117.2101 0.0041 179.7433 179.9726 -0.2883 -0.006 179.9274 -179.7438 0.1896 0.0052 179.9742 -179.9291 0.0398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 84788 LenC2= 14030 LenP2D= 43164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.26D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00266 0.00307 0.00406 0.00418 0.00448 0.00511 0.00550 0.00587 0.00695 0.00791 0.01231 0.01647 0.01891 0.01912 0.01953 0.01971 0.02008 0.02053 0.02199 0.02527 0.03438 0.03513 0.03562 0.03607 0.03648 0.03702 0.03923 0.04099 0.04203 0.04389 0.04673 0.04824 0.04838 0.04845 0.04868 0.04875 0.04903 0.04941 0.05068 0.05547 0.05649 0.06043 0.06538 0.06994 0.08090 0.08141 0.08157 0.08220 0.08255 0.08275 0.08391 0.08433 0.08576 0.08631 0.08740 0.08821 0.11961 0.12059 0.12124 0.12155 0.12254 0.12457 0.12473 0.14047 0.14479 0.15864 0.15977 0.16006 0.16050 0.16076 0.17973 0.19070 0.20905 0.21745 0.22003 0.22108 0.22568 0.22769 0.23743 0.24001 0.24388 0.25175 0.25390 0.27320 0.27756 0.28237 0.28382 0.29114 0.29509 0.29562 0.29635 0.29670 0.29802 0.30007 0.30311 0.30564 0.32026 0.33056 0.33818 0.33877 0.33933 0.33956 0.33984 0.33989 0.34013 0.34020 0.34035 0.34042 0.34057 0.34097 0.34140 0.34157 0.34161 0.34177 0.34407 0.34513 0.34916 0.35660 0.35726 0.35882 0.36692 0.40943 0.44051 0.45130 0.45470 0.46058 0.46104 0.48285 0.51541 0.92207 0.94889 RFO step: Lambda=-2.62318143D-08. 1 2 0.00068686 0.00000027 0.00000025 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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0.00016 0.00019 -0.00047 -0.00052 -0.00047 -0.00047 -0.00052 -0.00047 -0.00053 -0.00057 -0.00053 0.00006 0.00006 0.00012 0.00009 0.00008 0.00014 0.00001 0.00000 0.00006 0.00014 0.00012 0.00017 0.00010 0.00008 0.00013 0.00003 0.00001 0.00006 0.00073 0.00061 0.00076 0.00064 0.00064 0.00052 0.00023 0.00046 0.00029 0.00052 0.00032 0.00055 -0.00005 -0.00012 0.00006 -0.00001 -0.00001 -0.00001 0.00006 0.00006 0.00007 0.00005 0.00007 0.00005 3.42519 3.39106 2.36271 2.36555 2.79143 2.62523 1.92446 2.63553 2.70870 1.92824 2.93263 2.93293 2.92999 2.10494 2.92531 2.10032 2.09244 2.92367 2.09504 2.09976 2.92117 2.09942 2.09903 2.92345 2.09772 2.09300 2.92356 2.09299 2.09772 2.09281 2.09774 2.92187 2.09415 2.09799 2.91556 2.09794 2.09301 2.95161 2.87006 2.97349 2.09352 2.09046 2.62022 2.72708 2.06406 2.61665 2.06484 2.05698 1.57315 1.99608 2.16588 2.11978 1.98105 2.17608 2.12603 1.91791 1.96468 1.88114 1.93390 1.87782 1.88528 1.95726 1.89397 1.92786 1.90608 1.91216 1.86394 1.95934 1.91473 1.89791 1.92162 1.90526 1.86224 2.00127 1.90265 1.89645 1.90869 1.89486 1.85426 1.94457 1.90452 1.92055 1.90376 1.92514 1.86331 1.94250 1.92171 1.90557 1.92473 1.90376 1.86370 1.93674 1.92531 1.90488 1.92498 1.90541 1.86492 1.96772 1.92071 1.90513 1.89901 1.91047 1.85755 1.95387 1.89714 1.91009 1.91698 1.91654 1.86709 1.96323 1.96192 1.76153 1.95791 1.88786 1.91992 1.99257 1.91525 1.92686 1.88397 1.87866 1.86139 2.10072 1.93519 2.24535 2.22730 2.20477 1.85079 2.24944 2.19859 1.83514 1.98627 2.14450 2.15219 1.97991 2.15535 2.14792 1.95014 2.07577 2.25728 -3.09373 -0.01317 0.01123 -3.12959 -1.99976 2.05325 0.00843 1.08458 -1.14559 3.09278 3.11824 -0.01693 0.03222 -3.10295 3.10076 -0.01460 -0.03282 3.13500 -3.11575 0.01967 0.01809 -3.12968 0.95545 -1.15160 3.09380 3.11987 1.01282 -1.02496 -1.08608 3.09006 1.05227 -0.95736 -3.09986 1.15266 -3.13957 1.00110 -1.02956 1.08625 -1.05626 -3.08693 1.15741 -0.98866 -3.00240 -2.97022 1.16689 -0.84685 -0.91741 -3.06349 1.20596 -0.97052 1.13263 -3.11151 1.12951 -3.05053 -1.01148 -3.11776 -1.01461 1.02444 0.97172 3.11157 -1.13081 3.11033 -1.03300 1.00780 -1.13406 1.00580 3.04660 3.09932 -1.06030 0.97222 -1.04104 1.08252 3.11504 0.97507 3.09863 -1.15202 0.95984 3.09857 -1.14067 -1.14376 0.99497 3.03892 3.09819 -1.04627 0.99768 -0.95938 -3.09830 1.14081 -3.09750 1.04676 -0.99731 1.14421 -0.99471 -3.03878 -3.09887 -0.97818 1.05528 1.04852 -3.11397 -1.08051 -0.97479 1.14590 -3.10383 -3.07315 1.09271 -0.95406 1.10080 -1.01652 -3.06329 -0.94781 -3.06514 1.17128 -1.10858 1.02596 3.02910 1.12372 -3.02493 -1.02179 -3.03882 -0.90428 1.09886 -0.20422 3.01042 -2.43721 0.77743 1.74380 -1.32475 -3.11202 0.00378 -1.04820 2.06760 1.09575 -2.07164 0.01212 -3.10711 3.08626 -0.03296 -0.00368 3.14008 3.11543 -0.02399 -0.00669 3.13402 3.13274 -0.00973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.002910 0.000687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.452886e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 20 20 21 21 22 17 22 18 19 15 19 42 18 19 43 7 8 9 23 10 24 25 11 26 27 13 28 29 12 30 31 12 32 33 34 35 14 36 37 16 38 39 16 17 18 40 41 20 21 44 22 45 46 1.8126 1.7945 1.2503 1.2518 1.4771 1.3892 1.0184 1.3947 1.4333 1.0204 1.5519 1.5521 1.5505 1.1139 1.548 1.1114 1.1073 1.5471 1.1086 1.1111 1.5458 1.111 1.1108 1.547 1.1101 1.1076 1.5471 1.1076 1.1101 1.1075 1.1101 1.5462 1.1082 1.1102 1.5428 1.1102 1.1076 1.562 1.5187 1.5735 1.1078 1.1062 1.3866 1.4431 1.0923 1.3847 1.0927 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 15 15 19 18 18 19 7 7 7 8 8 9 6 6 6 10 10 24 6 6 6 11 11 26 6 6 6 13 13 28 7 7 7 12 12 30 8 8 8 12 12 32 10 10 10 11 11 34 9 9 9 14 14 36 13 13 13 16 16 38 4 4 4 16 16 17 14 14 14 15 15 40 1 1 15 2 2 5 3 3 4 17 17 21 20 20 22 1 1 21 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 19 42 42 19 43 43 8 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 16 17 18 17 18 18 15 40 41 40 41 41 15 20 20 5 15 15 4 5 5 21 44 44 22 45 45 21 46 46 90.1337 114.3681 124.0939 121.4489 113.5045 124.6756 121.8184 109.885 112.5709 107.7824 110.8043 107.5896 108.0191 112.1414 108.5156 110.4613 109.2105 109.5594 106.7948 112.2607 109.7068 108.7398 110.104 109.1627 106.6992 114.665 109.0137 108.6577 109.3601 108.5694 106.2393 111.4144 109.1205 110.0415 109.0758 110.3041 106.76 111.2942 110.1087 109.181 110.2805 109.0757 106.783 110.9642 110.313 109.1419 110.295 109.1714 106.8528 112.7452 110.0466 109.1564 108.8058 109.4621 106.4267 111.9483 108.6979 109.4438 109.8371 109.8077 106.9725 112.4859 112.411 100.927 112.179 108.1566 110.0124 114.1673 109.7371 110.4044 107.9421 107.6338 106.6505 120.3632 110.8759 128.6504 127.6122 126.3275 106.0413 128.8806 125.9712 105.1472 113.8072 122.8678 123.3116 113.4416 123.4951 123.0632 111.7351 118.9359 129.329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 D142 D143 D144 22 22 17 17 19 19 19 42 42 42 15 15 42 42 19 19 43 43 18 18 43 43 8 8 8 9 9 9 23 23 23 7 7 7 9 9 9 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 4 4 4 17 17 17 18 18 18 4 4 16 16 18 18 4 4 16 16 17 17 1 1 15 15 17 17 44 44 20 20 45 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 17 17 22 22 15 15 15 15 15 15 19 19 19 19 18 18 18 18 19 19 19 19 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 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 15 20 21 46 16 17 18 16 17 18 3 5 3 5 2 15 2 15 3 4 3 4 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 13 28 29 13 28 29 13 28 29 12 30 31 12 30 31 12 30 31 12 32 33 12 32 33 12 32 33 14 36 37 14 36 37 14 36 37 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 16 38 39 16 38 39 16 38 39 15 40 41 15 40 41 15 40 41 14 40 41 14 40 41 14 40 41 1 20 1 20 1 20 2 5 2 5 2 5 21 44 21 44 22 45 22 45 1 46 1 -177.2563 -0.7592 0.648 -179.3088 -114.5231 117.6961 0.526 62.0772 -65.7035 177.1264 178.6425 -1.0121 1.9425 -177.7121 177.6511 -0.8324 -1.9053 179.6113 -178.5189 1.1489 1.0517 -179.2805 54.7483 -65.9754 177.2685 178.7606 58.0369 -58.7192 -62.2194 177.0569 60.3008 -54.8579 -177.6185 66.0332 -179.8916 57.3478 -59.0005 62.2303 -60.5303 -176.8786 66.3224 -56.6393 -172.0149 -170.1754 66.8629 -48.5127 -52.5595 -175.5212 69.1032 -55.6139 64.8846 -178.2857 64.7071 -174.7944 -57.9647 -178.6442 -58.1457 58.6839 55.6813 178.2878 -64.7807 178.2174 -59.1762 57.7553 -64.9659 57.6405 174.572 177.6171 -60.7105 55.7404 -59.6077 62.0647 178.5156 55.9062 177.5786 -65.9705 55.0014 177.5425 -65.3464 -65.5233 57.0177 174.1288 177.5224 -59.9366 57.1746 -54.9745 -177.5259 65.3558 -177.482 59.9666 -57.1516 65.5495 -57.0019 -174.1201 -177.5247 -56.0156 60.4903 60.1031 -178.3878 -61.8819 -55.8209 65.6882 -177.8058 -176.0824 62.604 -54.6707 63.0666 -58.247 -175.5217 -54.3061 -175.6197 67.1056 -63.5248 58.7763 173.5451 64.3784 -173.3204 -58.5517 -174.1131 -51.8119 62.9568 -11.7424 172.4497 -139.6853 44.5067 99.8759 -75.9321 -178.3187 0.1901 -60.0737 118.4351 62.7636 -118.7276 0.6972 -178.0171 176.8265 -1.8878 -0.2102 179.914 178.4976 -1.3783 -0.3877 179.5635 179.4888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2590999999998 AuxInfo=1/0/N:12,10,11,13,14,21,7,8,9,20,16,22,6,17,18,19,15,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.3,10.3,12.3,14.3,15.3,16.3,20.1,21.1/rA:46SO1O1NNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s10s11;s9;s13;s4;s14s15;s1s15;s2s5s15;s3s4s5;s17;s20;s1s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s4;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.598011 0.000000 4.691759 4.579088 0.000000 2.942262 3.474626 2.336956 0.000000 4.334872 2.313443 2.324063 2.222193 0.000000 7.347934 8.021408 8.554655 6.691920 8.293133 0.000000 7.771231 8.042803 9.355650 7.341197 8.729203 1.534695 0.000000 8.162229 9.396129 9.540680 7.742240 9.523112 1.534596 2.527368 0.000000 5.852019 6.933745 7.264961 5.312223 7.063488 1.527565 2.518782 2.518751 0.000000 9.298121 9.360958 10.714551 8.780933 10.093874 2.533181 1.527052 2.951019 3.881718 0.000000 9.626752 10.544646 10.876321 9.118389 10.786771 2.533210 2.951067 1.527041 3.881748 2.523093 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2.189549 2.170359 1.106223 2.765001 2.759258 4.313641 2.856042 4.274094 5.052269 5.369935 5.610651 4.662079 6.935162 6.892778 4.473537 4.742529 6.876417 7.146800 8.808894 7.965283 8.882197 8.152478 2.549720 3.047964 3.104621 2.574451 1.775770 0.000000 3.131560 4.541505 2.708544 1.018383 3.215322 6.653032 7.542041 7.496228 5.182735 8.996631 8.957649 9.627620 4.455466 3.015319 2.214838 2.941486 2.934156 3.347511 2.107892 4.253125 5.103554 4.761128 6.779374 7.632237 7.279783 7.182335 7.587393 5.338116 4.820788 9.132707 9.679756 9.617611 9.093156 10.666164 9.778815 5.161270 4.696510 2.430138 3.248978 3.215872 3.957400 0.000000 5.004793 2.742633 2.710597 3.213083 1.020379 9.338390 9.889749 10.561969 8.123361 11.221995 11.819975 12.249604 6.806400 5.667953 3.367091 4.358404 4.353955 2.146091 2.153553 5.320838 6.333242 6.307125 9.165425 10.181664 9.220070 10.406505 10.859617 8.481732 8.070252 11.107142 11.719602 12.684889 11.735717 13.182637 12.574013 7.084924 6.651096 5.663921 6.133539 4.087436 4.765096 4.145479 0.000000 3.702373 3.243434 6.479807 4.341540 4.770375 6.685464 6.516144 7.955037 5.563800 7.936015 9.158071 9.027192 4.438972 3.647516 2.940373 3.009687 2.181597 3.446967 5.249069 1.092254 2.237599 3.390161 7.073886 6.323398 5.811847 8.325733 7.846388 5.324174 6.165088 8.275527 8.068506 10.040433 9.499735 10.012921 8.978922 3.976734 5.094507 4.558985 3.228161 3.964027 2.355479 4.841999 5.545171 0.000000 3.696995 5.327731 7.893826 5.871709 6.510967 8.341077 8.093992 9.344308 7.164632 9.510078 10.597984 10.396594 6.443671 5.544188 4.815589 5.314241 3.397299 5.416936 6.798985 2.239830 1.092668 2.182214 8.976947 7.570999 7.593787 9.740489 8.939793 6.559356 7.707304 10.080437 9.539417 11.330976 11.153600 11.411738 10.082613 6.035839 7.313919 6.269707 4.705553 6.365293 4.905834 6.163298 7.246064 2.646051 0.000000 2.509048 6.187600 7.109991 5.495648 6.431545 9.357670 9.501983 10.138837 7.949316 11.011165 11.566839 11.674815 7.411578 6.145486 5.068158 6.066498 3.613000 5.812712 6.311203 3.421480 2.238884 1.088509 10.003090 8.978934 9.188572 10.278570 9.674996 7.323125 8.146732 11.585888 11.246484 12.162319 12.136978 12.757390 11.339873 7.387432 8.264236 6.447037 5.283732 7.065106 6.133508 5.558148 7.156255 4.405700 2.671680 0.000000 0.4196269 0.0956203 0.0885524 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= 264 264 264 264 264 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 84788 LenC2= 13819 LenP2D= 42389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.04D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1318.26998971456 -1318.09276997653 0.177219738032 -1318.71085681294 -0.618086836414 -1318.78509334810 -0.074236535158 -1318.91093912445 -0.125845776351 -1318.93726653381 -0.026327409355 -1318.93968099403 -0.002414460217 -1318.93990479024 -0.000223796213 -1318.93995013554 -0.000045345306 -1318.94004298127 -0.000092845728 -1318.94004262401 0.000000357261 -1318.94004335161 -0.000000727599 -1318.94004348835 -0.000000136737 -1318.94004353948 -0.000000051130 -1318.94004354145 -0.000000001975 -1318.94004354179 -0.000000000337 -1318.94004354170 0.000000000086 -1318.94004354 17 1.314857966692e+03 -6.942112091661e+03 2.382374832725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08837796e+00 7.89155414e-01 -5.25935780e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 7 7 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 -0.006425026 -0.021346575 0.050771374 -0.004660511 0.015026352 -0.042381608 -0.018764673 -0.033776879 0.029761825 -0.003768374 -0.002708309 0.008722656 -0.007554996 0.001492960 -0.018287324 -0.000559754 0.008105145 0.004519435 0.005656143 -0.004121377 -0.004448956 0.001689007 -0.002719462 -0.001318942 0.000826373 -0.005236446 -0.006537757 0.003065593 0.003580706 -0.001699731 0.003212188 0.000677341 0.003668168 0.004815338 -0.000649728 -0.001655129 -0.009826979 0.003404985 0.007236119 0.002727615 -0.002642896 -0.004980835 -0.006870947 0.002561473 0.006226237 0.009801609 0.005683030 -0.005172376 0.008710748 -0.022837654 -0.033459565 0.003842776 0.004720827 0.000336389 0.022903808 0.013122933 0.020930344 0.003529697 -0.001070715 -0.008417039 -0.000145331 0.006299075 -0.003613259 -0.003978715 0.034611920 0.001033280 0.000453154 -0.008206390 -0.002760597 -0.001932052 0.007488914 0.003368290 -0.007905001 -0.000997370 -0.003567394 -0.003048280 -0.003985125 0.006225666 -0.001861453 0.007747924 0.002081939 0.000214119 0.007618224 0.001827007 -0.001843267 -0.003979269 0.006868518 0.000589122 -0.007592329 -0.002712109 0.001549620 0.003615794 -0.006938701 0.005749933 0.000220421 0.005635432 0.001106380 -0.007843270 -0.001893909 0.007738273 -0.000264537 -0.002332372 -0.000058488 0.007917169 0.002106034 0.003654597 0.003258156 -0.006645751 0.001140640 -0.007458562 -0.002564468 -0.001881553 -0.004166478 0.007554000 -0.002100502 0.006682904 0.001651798 -0.002301167 -0.006178831 -0.000158205 -0.001180672 0.004228651 -0.004752401 -0.000705289 -0.003824323 0.002116190 -0.003540519 -0.002836555 -0.000807398 -0.000329655 -0.001974525 -0.006131441 -0.000717499 0.005516611 -0.003265360 -0.001016030 0.002836088 0.003861924 0.050771374 0.010201016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1318.96358658564 -1318.96362194617 -0.000035360530 -1318.96362195735 -0.000000011186 -1318.96362214554 -0.000000188188 -1318.96362227780 -0.000000132256 -1318.96362228492 -0.000000007120 -1318.96362228545 -0.000000000532 -1318.96362228550 -0.000000000053 -1318.96362228553 -0.000000000027 -1318.96362229 9 1.313260692355e+03 -6.857033098583e+03 2.340835831838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.127514 -18.769421 -18.757191 -14.060235 -14.046822 -10.051608 -10.032963 -9.994295 -9.950194 -9.937422 -9.920715 -9.919245 -9.918907 -9.905413 -9.897703 -9.896178 -9.891322 -9.887101 -9.886742 -9.886259 -9.886217 -9.886055 -7.728890 -5.750774 -5.745905 -5.740665 -0.997672 -0.972544 -0.910193 -0.845745 -0.812743 -0.755157 -0.745377 -0.714479 -0.683242 -0.680446 -0.662496 -0.654315 -0.631659 -0.608072 -0.586829 -0.568582 -0.545116 -0.533528 -0.525281 -0.512454 -0.500920 -0.489293 -0.479307 -0.471563 -0.463674 -0.434798 -0.431760 -0.420346 -0.409710 -0.395296 -0.387752 -0.386415 -0.384429 -0.379285 -0.376160 -0.367523 -0.365279 -0.361172 -0.351610 -0.346892 -0.341239 -0.336322 -0.326981 -0.324021 -0.315914 -0.312214 -0.300213 -0.297192 -0.292829 -0.289853 -0.281025 -0.267809 -0.258669 -0.253376 -0.250812 -0.248676 -0.239909 -0.236563 -0.228815 -0.213104 -0.072836 -0.053998 -0.011244 -0.002494 0.013840 0.025880 0.053050 0.063344 0.073207 0.081812 0.090717 0.093020 0.102946 0.105090 0.108438 0.112196 0.113917 0.120303 0.121030 0.127270 0.132818 0.137961 0.141710 0.145595 0.147024 0.152217 0.165047 0.170792 0.173797 0.178240 0.183847 0.187482 0.190720 0.195121 0.198367 0.201003 0.202395 0.207334 0.211173 0.216073 0.218383 0.223513 0.223998 0.236523 0.242145 0.244924 0.246418 0.256394 0.260320 0.264558 0.273922 0.275377 0.284704 0.286118 0.290542 0.298249 0.302767 0.308958 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74107 1.22731 0.97829 1.00694 1.09290 0.86151 1.80311 1.79246 1.79959 0.21002 0.21108 0.21022 0.76036 0.63124 0.72029 0.73825 0.36564 0.59322 1.13253 0.85913 0.97779 0.85388 1.17693 1.15185 1.04467 0.40658 0.38481 0.21606 1.13253 0.85918 0.97767 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O N N 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 0.256527 -0.204237 -0.224678 -0.456511 -0.394765 0.040069 -0.450044 -0.452833 -0.452910 -0.404222 -0.402806 -0.382967 -0.396603 -0.383211 0.249686 -0.434432 -0.175064 0.161985 0.163093 -0.268598 -0.138051 -0.510149 0.188019 0.186733 0.203790 0.196758 0.190633 0.201012 0.192146 0.190452 0.197014 0.196661 0.191864 0.199115 0.187694 0.211276 0.198796 0.184548 0.231579 0.223874 0.231436 0.333034 0.350966 0.261364 0.246475 0.265482 0.00000 1.23938015e+00 8.12127359e-01 4.58239991e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1502 2.0642 0.1165 3.7681 -150.8757 -137.4227 -148.5837 -9.8425 1.1788 7.4850 -5.2483 8.2047 -2.9563 -9.8425 1.1788 7.4850 53.5859 29.2179 -13.5511 3.2761 16.7338 -31.1236 41.1063 4.9862 -40.3957 -47.5388 -13268.8735 -2148.6439 -1238.1286 80.7627 352.4457 -112.6674 105.3849 143.6370 -10.3846 -2572.8168 -2554.2023 -578.4822 254.2405 171.5912 -31.0213 0 -1318.9636223 8.209E-9 1.749E-5 -3.902007,6.0999622,-2.1979552,-7.3176948,0.8764263,5.5649332 C01 [X(C17H24N2O2S1)] 1.2393801 0.8121274 0.045824 @ 0.000032289 0.000001503 -0.000034808 -0.000003650 0.000017379 -0.000026074 0.000021221 0.000004591 -0.000028504 0.000034581 -0.000031601 0.000013080 0.000000742 0.000034824 -0.000050312 0.000014876 -0.000001212 0.000005086 -0.000008247 0.000008383 -0.000005763 -0.000013326 0.000006508 -0.000008902 0.000004123 0.000008299 0.000010555 0.000005921 0.000001043 -0.000003162 0.000003581 0.000003193 -0.000014327 -0.000004091 0.000000855 0.000002809 0.000004676 -0.000003570 -0.000023632 -0.000003695 -0.000000191 0.000024935 0.000055922 -0.000023334 -0.000043979 -0.000052961 0.000009396 0.000012509 -0.000037602 0.000023496 0.000062984 -0.000017890 -0.000025947 0.000037161 -0.000041529 -0.000014635 0.000074984 -0.000004328 -0.000012950 -0.000016946 0.000006661 0.000013333 0.000003158 -0.000020284 -0.000036501 0.000025602 -0.000001817 -0.000000659 -0.000004761 -0.000000918 0.000003166 -0.000000495 -0.000003668 -0.000000945 -0.000001284 0.000003349 -0.000005675 -0.000001488 0.000001731 -0.000000675 0.000002228 0.000003726 0.000000461 -0.000003227 -0.000002296 -0.000004157 -0.000002433 -0.000001257 0.000006989 -0.000006426 -0.000002328 0.000011586 -0.000002600 0.000001951 0.000004048 -0.000000325 0.000002347 -0.000000104 -0.000003619 0.000004007 0.000001851 -0.000005412 0.000001575 0.000005038 -0.000003081 -0.000003223 0.000005953 0.000001003 0.000002226 0.000000830 -0.000000640 0.000000557 -0.000006161 -0.000006076 0.000003543 0.000003049 -0.000000581 0.000004091 0.000000703 -0.000003618 0.000008978 -0.000000857 0.000000362 -0.000006415 0.000009631 0.000005175 0.000004338 -0.000016379 0.000004073 0.000001992 0.000008773 0.000003739 0.000002126 -0.000003843 0.000004337 -0.000001603 -0.000005491 0.000008695 296.2590999999998 AuxInfo=1/0/N:12,10,11,13,14,21,7,8,9,20,16,22,6,17,18,19,15,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.3,10.3,12.3,14.3,15.3,16.3,20.1,21.1/rA:46SO1O1NNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s10s11;s9;s13;s4;s14s15;s1s15;s2s5s15;s3s4s5;s17;s20;s1s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s4;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000046340 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H24N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2590999999998 0 1 AuxInfo=1/0/N:12,10,11,13,14,21,7,8,9,20,16,22,6,17,18,19,15,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.3,10.3,12.3,14.3,15.3,16.3,20.1,21.1/rA:46SO1O1NNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s10s11;s9;s13;s4;s14s15;s1s15;s2s5s15;s3s4s5;s17;s20;s1s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s4;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-623.inp" -scrdir="/scratch/" chk=000046340-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 000046340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000039 0.126808 0.025388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.064328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1883.9729426540 276 636 276 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:12,10,11,13,14,21,7,8,9,20,16,22,6,17,18,19,15,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.3,10.3,12.3,14.3,15.3,16.3,20.1,21.1/rA:46SO1O1NNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s10s11;s9;s13;s4;s14s15;s1s15;s2s5s15;s3s4s5;s17;s20;s1s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s4;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.528104 0.000000 4.661038 4.716060 0.000000 3.019525 3.573301 2.383306 0.000000 4.179595 2.374212 2.393611 2.241624 0.000000 8.110485 8.080175 8.860932 6.967575 8.454937 0.000000 8.546186 8.238979 9.770937 7.720086 9.023364 1.551874 0.000000 8.993311 9.468600 9.780702 7.971834 9.653766 1.552061 2.540807 0.000000 6.602569 6.976161 7.526127 5.543547 7.189219 1.550482 2.580580 2.553882 0.000000 10.092651 9.561584 11.140060 9.172465 10.396091 2.572047 1.547998 2.977094 3.957991 0.000000 10.474876 10.642408 11.147967 9.385532 10.948929 2.573288 2.980242 1.547136 3.940975 2.549389 0.000000 10.806181 10.753745 11.874045 9.947675 11.383327 3.013265 2.557007 2.554525 4.448419 1.547019 1.547091 0.000000 5.871714 5.515037 6.587269 4.559019 5.908391 2.606500 3.193884 3.954722 1.545794 4.614830 5.172461 5.488554 0.000000 4.391001 4.591384 5.304756 3.121051 4.699102 3.977567 4.613275 5.117960 2.574539 6.095456 6.486917 6.888902 1.546164 0.000000 2.893990 2.523892 3.624216 1.477139 2.373612 6.542237 7.020753 7.722514 5.180469 8.486208 9.076850 9.418500 3.972946 2.606417 0.000000 4.139625 3.093704 4.615579 2.527183 3.446080 5.165139 5.605090 6.460639 3.944279 7.021944 7.724009 8.017219 2.560112 1.542830 1.562000 0.000000 1.812621 3.125130 4.619245 2.489786 3.437382 6.957242 7.260769 8.059977 5.544487 8.780562 9.453990 9.670425 4.526016 3.146937 1.518729 2.556841 0.000000 3.777141 1.250273 3.560592 2.353524 1.394708 7.698552 8.075330 8.986752 6.465616 9.462109 10.253010 10.529034 5.095752 3.950647 1.573518 2.539212 2.533407 0.000000 3.847533 3.572068 1.251835 1.389195 1.433328 8.093286 8.867531 9.126728 6.742489 10.268712 10.493482 11.091616 5.675815 4.352437 2.409383 3.494389 3.483897 2.365203 0.000000 2.645625 3.439721 5.958519 3.828732 4.493832 7.021824 7.029240 8.175456 5.739964 8.514833 9.486054 9.482970 4.738231 3.653588 2.619063 3.142870 1.386555 3.335484 4.784660 0.000000 2.641570 4.639043 6.824055 4.815338 5.555036 7.937717 7.881024 8.950689 6.646208 9.361027 10.280606 10.228330 5.867268 4.786700 3.845736 4.512132 2.370750 4.539982 5.749540 1.443096 0.000000 1.794517 5.183815 6.392925 4.611111 5.535325 8.525612 8.673778 9.407810 7.115480 10.194075 10.827361 10.935324 6.456455 5.179529 4.039158 5.007266 2.553637 4.813152 5.484819 2.364242 1.384661 0.000000 8.548098 8.044189 8.739057 7.032019 8.348993 1.113891 2.169082 2.166689 2.170997 2.809145 2.808082 3.376120 2.781797 4.218537 6.663751 5.211822 7.299358 7.676324 8.025003 7.463785 8.514332 9.111441 0.000000 8.284456 8.435086 10.024578 7.852740 9.270950 2.176949 1.111446 2.811876 2.795125 2.182623 3.386300 2.833253 3.543390 4.743821 7.114104 5.828253 7.123121 8.265843 9.088536 6.773413 7.447568 8.230930 3.083605 0.000000 8.192190 7.416705 9.374411 7.314578 8.397038 2.199031 1.107269 3.509502 2.829330 2.184036 3.988046 3.512164 2.859855 4.278837 6.468840 5.009879 6.751400 7.377243 8.399371 6.447706 7.396177 8.297579 2.511048 1.781165 0.000000 8.962142 9.597757 9.376237 7.748669 9.509593 2.190533 3.504788 1.108643 2.773308 3.985875 2.191313 3.515959 4.171422 5.156050 7.705573 6.529103 8.146732 8.991880 8.847547 8.442272 9.240389 9.559784 2.499071 3.821345 4.357894 0.000000 8.762694 9.680831 10.036171 8.110835 9.908122 2.179828 2.815632 1.111148 2.772595 3.385749 2.181026 2.831655 4.266595 5.254550 7.832569 6.684192 7.965167 9.189750 9.352136 7.996764 8.610127 9.028915 3.083647 2.629965 3.829309 1.780922 0.000000 6.273492 7.199844 7.872646 5.744131 7.504477 2.181889 2.791383 2.842606 1.110970 4.228155 4.262780 4.604759 2.182277 2.815877 5.313027 4.257653 5.367734 6.702833 7.046134 5.418858 6.122607 6.573716 3.088317 2.545112 3.128720 3.195056 2.606484 0.000000 6.618485 7.292399 7.120964 5.339236 7.139461 2.177087 3.522123 2.688277 1.110762 4.741157 4.157455 4.994523 2.171830 2.774041 5.280156 4.199027 5.757918 6.613815 6.493216 6.187058 7.075831 7.350969 2.549234 3.762059 3.865014 2.442198 2.968216 1.777142 0.000000 10.477144 9.547269 11.085182 9.259063 10.340124 2.849379 2.180432 3.389637 4.283092 1.110070 2.828398 2.178993 4.750188 6.290333 8.609283 7.084325 9.078819 9.468200 10.252446 8.898638 9.869017 10.709924 2.631780 3.095208 2.498500 4.221076 4.068994 4.796257 4.975110 0.000000 10.513653 9.855293 11.832028 9.787503 10.908604 3.528629 2.190464 3.982575 4.764530 1.107566 3.512718 2.192964 5.266687 6.704051 8.968584 7.523190 9.156067 9.879260 10.891104 8.729854 9.512159 10.447167 3.818143 2.506941 2.514901 5.033959 4.211930 4.892936 5.651724 1.779895 0.000000 11.134194 11.595665 11.844746 10.126857 11.797110 3.530009 3.985519 2.190559 4.740120 3.512492 1.107557 2.192720 6.088302 7.304987 9.907978 8.619534 10.238291 11.147049 11.251392 10.300194 11.016020 11.484515 3.816893 4.212034 5.035829 2.527320 2.504205 4.943625 4.802074 3.839177 4.358574 0.000000 10.861202 10.672340 11.093899 9.479248 10.918602 2.850986 3.392639 2.180461 4.267154 2.828636 1.110067 2.179053 5.315285 6.686047 9.215747 7.808649 9.758086 10.290429 10.487210 9.869088 10.780261 11.339040 2.631088 4.069721 4.223733 2.505166 3.094298 4.828448 4.398497 2.654854 3.839328 1.780152 0.000000 11.894326 11.673438 12.849718 10.969760 12.342540 4.017913 3.518465 3.516265 5.503123 2.193002 2.192836 1.107464 6.483383 7.923448 10.433094 8.997661 10.722757 11.490902 12.079640 10.514477 11.273834 12.013709 4.198557 3.844626 4.353272 4.359054 3.842655 5.707432 6.013639 2.501328 2.537655 2.537281 2.501016 0.000000 10.688428 10.994519 12.164959 10.134900 11.667890 3.423402 2.836798 2.834605 4.640135 2.179855 2.180302 1.110074 5.773279 7.057140 9.575727 8.258970 9.657103 10.764761 11.353242 9.385271 9.987494 10.675862 4.062993 2.660783 3.837738 3.841984 2.659276 4.526900 5.223056 3.091842 2.503273 2.503287 3.092157 1.780888 0.000000 6.099914 5.385680 7.236753 5.113244 6.219042 2.872739 2.876121 4.336744 2.189045 4.296417 5.388102 5.386917 1.108175 2.173328 4.231297 2.793285 4.599203 5.208738 6.212049 4.495205 5.614121 6.417353 3.129915 3.158988 2.238769 4.794489 4.571843 2.534209 3.094891 4.492633 4.741733 6.368479 5.585491 6.349811 5.620450 0.000000 6.522653 5.565052 6.480127 4.727473 5.840803 2.821429 3.538352 4.195761 2.179076 4.739948 5.250514 5.664918 1.110218 2.183364 4.260611 2.770236 5.115283 5.158773 5.648275 5.452228 6.694574 7.271826 2.537392 4.164343 3.137692 4.296109 4.756260 3.096338 2.536563 4.613567 5.461683 6.208949 5.157647 6.563341 6.143894 1.776647 0.000000 4.481409 5.124057 4.784943 2.833266 4.699140 4.223987 5.165604 5.141538 2.776838 6.592221 6.573057 7.208161 2.173414 1.110195 2.884799 2.185259 3.580714 4.263475 4.035570 4.376854 5.415224 5.551011 4.390166 5.338435 4.999895 4.941131 5.316568 3.114708 2.513034 6.743157 7.325063 7.295420 6.724092 8.239419 7.408317 3.084828 2.541080 0.000000 3.843746 4.881955 5.758615 3.430452 5.130632 4.284412 4.751360 5.295466 2.822943 6.292906 6.714507 7.015549 2.181154 1.107567 2.815201 2.182915 2.776650 4.285415 4.776808 3.081000 3.993100 4.373835 4.773325 4.619478 4.491574 5.422693 5.198261 2.609671 3.122526 6.666847 6.812152 7.468392 7.082606 8.091260 7.009156 2.514139 3.097025 1.782447 0.000000 4.983718 3.226040 4.383291 2.752156 3.298498 5.303943 5.859064 6.621224 4.244501 7.159137 7.796852 8.177087 2.827037 2.182217 2.175620 1.107846 3.488070 2.669685 3.383019 4.164735 5.557689 6.009671 5.115995 6.271058 5.241270 6.603504 7.013977 4.800059 4.384648 7.051339 7.725250 8.716994 7.723998 9.096834 8.557548 3.186820 2.581441 2.508552 3.097506 0.000000 4.538534 2.847344 5.501510 3.448972 3.947336 5.288920 5.418017 6.694730 4.238669 6.794856 7.853844 7.933969 2.773821 2.189550 2.170359 1.106224 2.765001 2.759258 4.313641 2.856042 4.274094 5.052269 5.369936 5.610651 4.662079 6.935162 6.892778 4.473537 4.742530 6.876417 7.146800 8.808895 7.965283 8.882197 8.152478 2.549720 3.047964 3.104621 2.574451 1.775770 0.000000 3.131560 4.541505 2.708544 1.018384 3.215322 6.653032 7.542041 7.496228 5.182735 8.996631 8.957648 9.627620 4.455466 3.015318 2.214838 2.941485 2.934157 3.347511 2.107892 4.253126 5.103555 4.761129 6.779374 7.632237 7.279782 7.182335 7.587393 5.338116 4.820788 9.132707 9.679756 9.617611 9.093156 10.666164 9.778815 5.161270 4.696509 2.430138 3.248978 3.215872 3.957401 0.000000 5.004793 2.742633 2.710597 3.213082 1.020379 9.338390 9.889748 10.561969 8.123361 11.221994 11.819975 12.249604 6.806400 5.667952 3.367091 4.358404 4.353955 2.146091 2.153553 5.320838 6.333242 6.307125 9.165425 10.181664 9.220069 10.406505 10.859617 8.481731 8.070252 11.107141 11.719602 12.684890 11.735717 13.182637 12.574013 7.084924 6.651096 5.663921 6.133538 4.087436 4.765096 4.145479 0.000000 3.702374 3.243434 6.479807 4.341541 4.770375 6.685465 6.516143 7.955037 5.563800 7.936015 9.158071 9.027192 4.438971 3.647516 2.940373 3.009687 2.181598 3.446968 5.249069 1.092254 2.237600 3.390162 7.073886 6.323398 5.811847 8.325733 7.846388 5.324173 6.165088 8.275526 8.068506 10.040433 9.499735 10.012921 8.978922 3.976734 5.094507 4.558986 3.228161 3.964027 2.355479 4.841999 5.545171 0.000000 3.696995 5.327731 7.893826 5.871709 6.510967 8.341077 8.093992 9.344309 7.164632 9.510077 10.597984 10.396595 6.443671 5.544188 4.815589 5.314241 3.397299 5.416936 6.798985 2.239830 1.092669 2.182214 8.976947 7.571000 7.593788 9.740489 8.939793 6.559356 7.707305 10.080437 9.539418 11.330977 11.153601 11.411738 10.082614 6.035840 7.313919 6.269708 4.705553 6.365293 4.905834 6.163299 7.246064 2.646051 0.000000 2.509048 6.187600 7.109990 5.495648 6.431545 9.357671 9.501983 10.138837 7.949316 11.011164 11.566839 11.674815 7.411578 6.145485 5.068157 6.066497 3.612999 5.812712 6.311202 3.421480 2.238883 1.088509 10.003090 8.978934 9.188572 10.278570 9.674996 7.323125 8.146732 11.585888 11.246485 12.162320 12.136978 12.757389 11.339873 7.387432 8.264236 6.447036 5.283732 7.065106 6.133508 5.558148 7.156255 4.405700 2.671680 0.000000 C17H24N2O2S 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 0 296.2590999999998 AuxInfo=1/0/N:12,10,11,13,14,21,7,8,9,20,16,22,6,17,18,19,15,5,4,2,3,1/E:(2,3)(7,8)/CRV:6.3,10.3,12.3,14.3,15.3,16.3,20.1,21.1/rA:46SO1O1NNCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s10s11;s9;s13;s4;s14s15;s1s15;s2s5s15;s3s4s5;s17;s20;s1s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s4;s5;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4196269 0.0956203 0.0885524 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= 17020 NPrTT= 84788 LenC2= 13819 LenP2D= 42389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.04D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 262 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1318.32051617715 -1318.01879280597 0.301723371175 -1318.70179702558 -0.683004219613 -1318.83773357888 -0.135936553292 -1318.91267521071 -0.074941631831 -1318.95915144539 -0.046476234686 -1318.96279493427 -0.003643488880 -1318.96311730102 -0.000322366745 -1318.96318897203 -0.000071671007 -1318.96319243660 -0.000003464572 -1318.96358788854 -0.000395451939 -1318.96358655722 0.000001331322 -1318.96358865932 -0.000002102108 -1318.96358876982 -0.000000110498 -1318.96358881535 -0.000000045532 -1318.96358882046 -0.000000005109 -1318.96358882101 -0.000000000545 -1318.96358882098 0.000000000025 -1318.96358882101 -0.000000000024 -1318.96358882 19 1.313260847106e+03 -6.857033179399e+03 2.340835800818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273034. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 3.27D+02 7.34D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 7.84D+01 1.80D+00. 138 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 3.63D-01 6.69D-02. 138 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 3.07D-04 1.31D-03. 77 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 6.50D-08 2.39D-05. 10 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 7.25D-12 3.14D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.80D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 642 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.287 -9.041 216.454 -15.897 9.545 192.091 306.160 -23.695 405.026 -57.078 38.650 393.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4512.400S 2017-05-14T09:15:14.000+02:00 -88.12752 -18.76942 -18.75719 -14.06024 -14.04683 -10.05161 -10.03296 -9.99430 -9.95020 -9.93742 -9.92071 -9.91924 -9.91891 -9.90541 -9.89770 -9.89618 -9.89132 -9.88710 -9.88674 -9.88626 -9.88621 -9.88605 -7.72889 -5.75078 -5.74591 -5.74067 -0.99767 -0.97254 -0.91019 -0.84575 -0.81274 -0.75515 -0.74538 -0.71448 -0.68324 -0.68045 -0.66250 -0.65432 -0.63166 -0.60807 -0.58683 -0.56858 -0.54512 -0.53353 -0.52528 -0.51245 -0.50092 -0.48929 -0.47931 -0.47156 -0.46367 -0.43480 -0.43176 -0.42033 -0.40971 -0.39530 -0.38775 -0.38642 -0.38443 -0.37929 -0.37616 -0.36752 -0.36528 -0.36117 -0.35161 -0.34689 -0.34124 -0.33632 -0.32698 -0.32402 -0.31592 -0.31221 -0.30021 -0.29719 -0.29283 -0.28985 -0.28103 -0.26781 -0.25867 -0.25338 -0.25081 -0.24868 -0.23991 -0.23657 -0.22881 -0.21310 -0.07283 -0.05400 -0.01125 -0.00250 0.01384 0.02588 0.05305 0.06334 0.07321 0.08181 0.09073 0.09302 0.10295 0.10509 0.10844 0.11220 0.11392 0.12030 0.12103 0.12728 0.13282 0.13796 0.14171 0.14559 0.14702 0.15222 0.16505 0.17079 0.17379 0.17824 0.18385 0.18748 0.19072 0.19512 0.19837 0.20100 0.20240 0.20734 0.21117 0.21607 0.21838 0.22351 0.22400 0.23652 0.24214 0.24492 0.24642 0.25639 0.26032 0.26456 0.27392 0.27538 0.28471 0.28612 0.29056 0.29825 0.30277 0.30897 0.31254 0.32033 0.32146 0.33070 0.33452 0.34887 0.35436 0.35756 0.35932 0.36294 0.36967 0.37260 0.37696 0.38050 0.38531 0.39089 0.40569 0.40801 0.41911 0.43345 0.44504 0.45341 0.45913 0.46002 0.46943 0.47144 0.47854 0.48330 0.48580 0.48712 0.50343 0.50730 0.50882 0.52398 0.52759 0.53481 0.55072 0.55770 0.56341 0.57558 0.58401 0.59381 0.60752 0.61077 0.61502 0.63922 0.67792 0.68735 0.71150 0.71590 0.73411 0.75119 0.76204 0.78242 0.78619 0.78975 0.79921 0.82336 0.83764 0.84530 0.85730 0.87205 0.87663 0.88525 0.89114 0.91254 0.93140 0.93453 0.95348 0.95594 0.96308 0.96828 0.98769 1.00397 1.01396 1.01685 1.02377 1.02970 1.06453 1.06780 1.09996 1.10667 1.11515 1.13458 1.13855 1.15405 1.15709 1.17344 1.18334 1.18637 1.20089 1.20903 1.22303 1.23650 1.28126 1.31349 1.32246 1.38354 1.40107 1.42141 1.44093 1.45888 1.50899 1.57188 1.63249 1.70893 5.09032 5.11789 5.23569 7.43180 22.33638 22.38744 22.44245 22.47927 22.50997 22.54340 22.58932 22.60065 22.60956 22.63563 22.66351 22.67429 22.67786 22.68897 22.69299 22.70381 22.72741 31.44008 31.51090 41.52269 41.54224 191.69306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O N N 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 0.256536 -0.204243 -0.224698 -0.456477 -0.394775 0.040187 -0.450005 -0.452867 -0.452869 -0.404291 -0.402841 -0.382834 -0.396616 -0.383258 0.249613 -0.434333 -0.175075 0.161986 0.163113 -0.268603 -0.138041 -0.510141 0.187964 0.186704 0.203791 0.196763 0.190620 0.201006 0.192145 0.190441 0.197016 0.196668 0.191849 0.199104 0.187644 0.211279 0.198797 0.184548 0.231583 0.223868 0.231418 0.333036 0.350966 0.261367 0.246471 0.265483 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 S O O N N C C C C C C C C C C C C C C C C C 0.256536 -0.204243 -0.224698 -0.123441 -0.043809 0.228151 -0.059511 -0.065484 -0.059717 -0.016834 -0.014324 0.003913 0.013460 0.032873 0.249613 0.020952 -0.175075 0.161986 0.163113 -0.007236 0.108430 -0.244657 0.00000 -1.22349357e+00 8.32403542e-01 -8.89907155e-02 2.22287292e+02 -9.04079485e+00 2.16453528e+02 -1.58967480e+01 9.54507601e+00 1.92090917e+02 -13.2763 -5.5340 -4.7356 -0.0019 -0.0005 0.0001 4.4237 8.4345 19.6273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.7636 7.4955 19.2357 38.6792 51.7956 57.6358 87.0588 92.5007 94.9695 132.0605 152.9026 158.7626 161.6003 195.6082 211.2257 233.7521 259.7636 305.4266 311.9055 321.1314 346.4457 375.7635 397.8598 430.3317 435.3120 456.1985 468.9170 483.8100 546.7551 547.9363 562.1585 595.0769 606.6498 626.0435 648.3240 687.1396 692.8980 699.7869 711.8943 728.5299 738.5992 763.6150 777.0813 785.4566 809.3348 830.8794 840.5352 844.0621 868.4538 888.8750 907.1956 908.4426 923.1065 953.9648 966.8560 984.3092 1015.5134 1030.9289 1041.6297 1050.0411 1051.5472 1058.9764 1068.0913 1077.9793 1090.8287 1097.6649 1103.8773 1114.3960 1137.3269 1159.9310 1182.1850 1190.3235 1194.1793 1224.4656 1235.4672 1245.3615 1253.0051 1256.3142 1270.0564 1278.7921 1289.6238 1298.8531 1303.3220 1310.5548 1311.2982 1319.0611 1332.2725 1334.2135 1336.6131 1338.5728 1340.4486 1348.6809 1354.4800 1359.6127 1363.1075 1451.4530 1455.3989 1458.0105 1459.7039 1461.6155 1465.0725 1466.9159 1473.5113 1475.7433 1482.3831 1547.9422 1685.9505 1724.1025 2928.9933 2944.1816 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