Gaussian 09 GINC-KIMIK2023 CBGUSER 000225122 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:21,22,15,16,13,14,19,20,7,8,17,18,5,6,11,12,4,9,10,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,18.3,19.3,21.1,22.1/rA:49O1O1NCCCCCC3C3C3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s2s4;s9;s10s11;s7;s8;s13;s14;s11;s12;s17;s18s19;s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20324.inp" -scrdir="/scratch/" chk=000225122.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225122 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 9 10 4 5 6 9 10 23 7 24 25 8 26 27 13 28 29 14 30 31 11 12 12 17 18 15 32 33 16 34 35 21 36 37 22 38 39 19 40 20 41 20 42 43 44 45 46 47 48 49 1.198 1.2023 1.4791 1.5018 1.502 1.5511 1.5506 1.1255 1.5385 1.1112 1.1116 1.5375 1.1134 1.1127 1.5328 1.1097 1.1073 1.5328 1.1092 1.1076 1.5027 1.496 1.4153 1.3846 1.3851 1.5354 1.1069 1.1072 1.5353 1.1073 1.1071 1.527 1.108 1.1076 1.527 1.1079 1.1076 1.4094 1.091 1.4091 1.0908 1.3945 1.0909 1.0907 1.0959 1.0958 1.0959 1.0958 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 9 9 10 3 3 3 7 7 24 3 3 3 8 8 26 5 5 5 13 13 28 6 6 6 14 14 30 1 1 4 2 2 4 9 9 12 10 10 11 7 7 7 15 15 32 8 8 8 16 16 34 13 13 13 21 21 36 14 14 14 22 22 38 11 11 19 12 12 20 17 17 20 18 18 19 15 15 15 44 44 45 16 16 16 47 47 48 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 22 22 22 5 6 6 9 10 23 10 23 23 7 24 25 24 25 25 8 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 4 11 11 4 12 12 12 17 17 11 18 18 15 32 33 32 33 33 16 34 35 34 35 35 21 36 37 36 37 37 22 38 39 38 39 39 19 40 40 20 41 41 20 42 42 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 112.5638 111.2823 111.9059 110.3901 115.5873 108.4636 105.2843 107.9327 108.9223 108.2112 112.7601 109.6829 110.5995 109.1077 106.428 109.0875 112.5111 108.4102 110.7731 109.4162 106.5555 111.0234 109.2845 110.249 110.5481 110.3382 105.2413 110.9793 109.4173 110.2572 110.558 110.1885 105.2915 126.8931 126.4713 106.562 125.6136 127.2422 107.1418 110.7294 128.3319 120.9351 110.262 128.7418 120.9962 111.2587 110.1728 110.0911 109.7254 109.6277 105.8207 111.3209 110.0919 110.0895 109.7495 109.6741 105.7649 111.7096 109.8049 109.8936 109.7346 109.7374 105.7894 111.6935 109.8358 109.885 109.7409 109.7218 105.7937 118.1829 120.8383 120.9788 118.1565 120.8564 120.987 120.879 119.2348 119.8862 120.8499 119.2582 119.8919 111.1391 111.6592 111.625 107.4044 107.3717 107.4107 111.157 111.6322 111.632 107.4092 107.3974 107.3827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 10 10 23 23 3 3 9 9 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 4 4 2 2 4 4 9 9 17 17 9 9 12 12 10 10 11 11 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 11 11 40 40 12 12 41 41 17 17 42 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 9 10 23 9 10 23 7 24 25 7 24 25 8 26 27 8 26 27 1 11 1 11 1 11 2 12 2 12 2 12 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 12 17 12 17 11 18 11 18 10 18 10 18 19 40 19 40 20 41 20 41 21 36 37 21 36 37 21 36 37 22 38 39 22 38 39 22 38 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 20 42 20 42 19 43 19 43 18 43 18 43 -70.2436 49.0836 171.6952 163.2129 -77.4598 45.1517 152.3264 -85.0109 33.4005 -81.4652 41.1974 159.6089 -77.8357 45.5085 163.0914 155.2603 -81.3954 36.1874 -58.9624 124.0118 175.6414 -1.3843 59.4239 -117.6018 58.3064 -121.1698 -179.5992 0.9246 -64.0615 116.4624 -177.6689 -55.4706 59.7391 58.3616 -179.4401 -64.2304 -58.3792 63.819 179.0287 -177.3615 -55.09 60.2609 58.2663 -179.4622 -64.1112 -58.9167 63.3548 178.7058 179.921 -58.1574 58.1793 58.4603 -179.6181 -63.2815 -57.5386 64.383 -179.2804 179.7788 -58.2827 57.9375 58.1729 -179.8885 -63.6684 -57.8038 64.1347 -179.6451 -175.6372 3.6686 1.4048 -179.2894 -179.5576 0.3557 -0.0926 179.8208 -0.832 179.2469 179.8029 -0.1182 -179.304 0.6798 -0.061 179.9228 -179.72 0.261 0.1852 -179.8338 179.9751 -58.0417 57.9267 57.7942 179.7773 -64.2542 -58.0139 63.9692 179.9377 -179.9591 -57.9573 58.0293 57.904 179.9058 -64.1075 -57.8771 64.1247 -179.8887 179.9939 -60.0983 60.1507 57.9704 177.8781 -61.8729 -57.868 62.0398 -177.7112 -179.9442 -60.0363 60.163 57.9994 177.9073 -61.8934 -57.8388 62.0691 -177.7316 0.1688 -179.8961 -179.8149 0.1202 -0.077 179.9359 179.942 -0.0451 -0.1014 179.8856 179.964 -0.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 294 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 14645 LenP2D= 44751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.18D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00184 0.00264 0.00296 0.00297 0.00306 0.00325 0.00341 0.00408 0.00409 0.00511 0.00598 0.00926 0.00977 0.01538 0.01717 0.02025 0.02061 0.02073 0.02128 0.02162 0.02170 0.02415 0.02723 0.03440 0.03446 0.03484 0.03485 0.03495 0.03516 0.04406 0.04477 0.04657 0.04752 0.04781 0.04792 0.04799 0.04812 0.04829 0.05318 0.05379 0.05486 0.05486 0.05554 0.05559 0.05575 0.06899 0.08185 0.08319 0.08389 0.08392 0.08395 0.08405 0.09267 0.09432 0.12061 0.12138 0.12245 0.12248 0.12252 0.12256 0.12870 0.12891 0.14143 0.15649 0.15976 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16081 0.20640 0.20752 0.21599 0.21804 0.21892 0.21903 0.21915 0.21923 0.22000 0.22446 0.22570 0.24407 0.24507 0.24861 0.24973 0.25201 0.25393 0.25673 0.27079 0.28454 0.28895 0.28930 0.29000 0.29190 0.29500 0.29706 0.29966 0.30753 0.31094 0.31656 0.32114 0.32279 0.32346 0.32484 0.32653 0.32687 0.32786 0.32811 0.32824 0.32849 0.32851 0.32876 0.32895 0.32902 0.32921 0.33050 0.33394 0.33884 0.34136 0.34139 0.34145 0.34148 0.34239 0.34482 0.34671 0.34713 0.34720 0.34738 0.36821 0.38780 0.41458 0.43454 0.45301 0.46924 0.48549 0.83358 1.04801 RFO step: Lambda=-4.77460967D-08. 1 2 0.00087609 0.00000036 0.00000025 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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1.90936 1.90594 1.90475 1.85385 1.97109 1.90456 1.90482 1.91317 1.91195 1.85460 1.97109 1.90515 1.90493 1.91302 1.91205 1.85389 2.06124 2.09873 2.12321 2.06120 2.09897 2.12300 2.11019 2.09171 2.08128 2.11043 2.09178 2.08097 1.94654 1.93724 1.93670 1.88155 1.88115 1.87788 1.94645 1.93737 1.93676 1.88154 1.88123 1.87771 -1.21551 0.91325 3.01300 2.60014 -1.55428 0.54546 2.50925 -1.60769 0.42626 -1.30891 0.85734 2.89129 -1.27741 0.89332 2.92163 2.54002 -1.57244 0.45587 -0.65516 2.47953 -2.91208 0.22261 1.43322 -1.71528 0.65153 -2.45116 2.88879 -0.21389 -1.47031 1.71019 -3.12811 -0.99497 1.03286 0.97355 3.10669 -1.14866 -1.04595 1.08718 3.11502 -3.11442 -0.97577 1.04896 0.98353 3.12218 -1.13628 -1.04037 1.09827 3.12300 -3.11700 -0.98724 1.04042 1.05351 -3.09992 -1.07226 -0.98607 1.14369 -3.11183 -3.11943 -0.98883 1.03718 1.04396 -3.10863 -1.08262 -0.98489 1.14571 -3.11146 2.97751 -0.15840 -0.15717 2.99010 -2.97138 0.18517 0.13077 -2.99586 0.01652 -3.13863 -3.13025 -0.00222 3.13276 -0.00281 -0.00261 -3.13818 3.13037 -0.01621 0.00517 -3.14141 -3.12883 -0.99642 1.02333 1.01997 -3.13081 -1.11106 -0.99963 1.13278 -3.13066 -3.12837 -0.99572 1.02357 1.02038 -3.13016 -1.11086 -0.99921 1.13344 -3.13045 -3.13849 -1.04008 1.04715 1.01713 3.11554 -1.08042 -1.01147 1.08694 -3.10902 -3.14067 -1.04224 1.04490 1.01429 3.11272 -1.08333 -1.01343 1.08500 -3.11105 0.00440 -3.13333 3.13988 0.00215 -0.00338 3.13326 -3.13991 -0.00327 -0.00142 -3.13810 3.13633 -0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000011 0.005247 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.568375e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 9 10 4 5 6 9 10 23 7 24 25 8 26 27 13 28 29 14 30 31 11 12 12 17 18 15 32 33 16 34 35 21 36 37 22 38 39 19 40 20 41 20 42 43 44 45 46 47 48 49 1.2551 1.2599 1.4512 1.4835 1.4842 1.564 1.5677 1.1112 1.544 1.1159 1.1082 1.5442 1.1145 1.1053 1.5456 1.1066 1.1091 1.5454 1.1069 1.1105 1.494 1.4917 1.4222 1.4111 1.4118 1.5459 1.1106 1.1104 1.5458 1.1105 1.1104 1.544 1.1089 1.1093 1.5439 1.109 1.1093 1.4129 1.0946 1.4128 1.0946 1.424 1.0955 1.0956 1.1056 1.1066 1.1065 1.1056 1.1065 1.1065 -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 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 4 4 5 3 3 3 9 9 10 3 3 3 7 7 24 3 3 3 8 8 26 5 5 5 13 13 28 6 6 6 14 14 30 1 1 4 2 2 4 9 9 12 10 10 11 7 7 7 15 15 32 8 8 8 16 16 34 13 13 13 21 21 36 14 14 14 22 22 38 11 11 19 12 12 20 17 17 20 18 18 19 15 15 15 44 44 45 16 16 16 47 47 48 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 22 22 22 5 6 6 9 10 23 10 23 23 7 24 25 24 25 25 8 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 4 11 11 4 12 12 12 17 17 11 18 18 15 32 33 32 33 33 16 34 35 34 35 35 21 36 37 36 37 37 22 38 39 38 39 39 19 40 40 20 41 41 20 42 42 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.9343 115.8342 116.1976 115.5245 117.3479 108.5947 103.0873 105.0978 106.1629 112.7892 111.4457 107.9814 109.8555 108.0692 106.422 113.0069 111.449 107.3457 109.9255 108.3546 106.4652 112.2936 108.356 109.9297 110.4092 109.0494 106.6455 112.4262 108.5718 110.205 110.4733 108.7191 106.2648 126.3437 126.374 107.281 125.6959 126.7395 107.5232 110.335 128.6494 121.0148 110.0286 129.002 120.964 113.0407 109.6308 109.438 109.156 109.0867 106.2614 113.0601 109.5976 109.3975 109.2028 109.1346 106.2173 112.9334 109.1234 109.1379 109.6168 109.5466 106.262 112.9349 109.1572 109.1448 109.6079 109.5521 106.2206 118.0984 120.2497 121.651 118.0965 120.2639 121.6389 120.906 119.8447 119.2489 120.9194 119.849 119.231 111.5282 110.9942 110.9641 107.8058 107.7835 107.5947 111.5233 111.0028 110.9666 107.8056 107.7875 107.5844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 10 10 23 23 3 3 9 9 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 4 4 2 2 4 4 9 9 17 17 9 9 12 12 10 10 11 11 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 11 11 40 40 12 12 41 41 17 17 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 9 10 23 9 10 23 7 24 25 7 24 25 8 26 27 8 26 27 1 11 1 11 1 11 2 12 2 12 2 12 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 12 17 12 17 11 18 11 18 10 18 10 18 19 40 19 40 20 41 20 41 21 36 37 21 36 37 21 36 37 22 38 39 22 38 39 22 38 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 20 42 20 42 19 43 19 43 18 43 18 -69.6574 52.3117 172.6205 149.0028 -89.0281 31.2807 143.7985 -92.0868 24.4537 -75.0039 49.1108 165.6512 -73.2065 51.1696 167.3849 145.557 -90.0669 26.1483 -37.4806 142.1236 -166.8012 12.803 82.1768 -98.219 37.2888 -140.4948 165.48 -12.3035 -84.2897 97.9268 -179.2401 -57.0223 59.167 55.7747 177.9926 -65.8182 -59.9462 62.2717 178.461 -178.436 -55.8994 60.1083 56.3598 178.8964 -65.0959 -59.6108 62.9259 178.9336 -178.5874 -56.5619 59.6152 60.3675 -177.607 -61.4299 -56.4929 65.5326 -178.2903 -178.7574 -56.6823 59.3998 59.785 -178.1399 -62.0578 -56.4573 65.6177 -178.3002 170.5664 -9.1 -9.0376 171.2959 -170.2287 10.6209 7.5251 -171.6253 0.9458 -179.8242 -179.3582 -0.1281 179.4886 -0.1709 -0.1464 -179.806 179.3642 -0.923 0.2951 -179.9921 -179.2681 -57.0909 58.6341 58.4405 -179.3823 -63.6573 -57.2735 64.9038 -179.3713 -179.2387 -57.0476 58.6504 58.4653 -179.3435 -63.6455 -57.2483 64.9428 -179.3592 -179.8211 -59.5906 59.9973 58.2788 178.5093 -61.9028 -57.953 62.2774 -178.1347 -179.9543 -59.7216 59.8606 58.1077 178.3404 -62.0774 -58.0723 62.1604 -178.2574 0.2487 -179.5299 179.9032 0.1247 -0.1925 179.5219 -179.9011 -0.1868 -0.0805 -179.7966 179.6994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:21,22,15,16,13,14,19,20,7,8,17,18,5,6,11,12,4,9,10,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,18.3,19.3,21.1,22.1/rA:49O1O1NCCCCCC3C3C3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s2s4;s9;s10s11;s7;s8;s13;s14;s11;s12;s17;s18s19;s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766837 0.000000 3.038052 3.116738 0.000000 2.464153 2.453770 1.479066 0.000000 3.681611 3.451536 1.501806 2.479458 0.000000 4.353918 3.239888 1.502034 2.460988 2.488916 0.000000 4.363106 4.934358 2.463021 3.746996 1.538474 3.152795 0.000000 4.540658 4.264469 2.475971 3.102695 3.782841 1.537507 4.203170 0.000000 1.198001 3.632079 2.488385 1.551071 3.067874 3.813976 4.121842 4.292589 0.000000 3.631857 1.202252 2.563805 1.550621 2.960461 3.212808 4.476102 4.157015 2.465414 0.000000 2.415291 3.547515 3.529105 2.448027 3.672433 4.804595 4.906754 5.519055 1.502727 2.389090 0.000000 3.549516 2.420816 3.565937 2.451500 3.631809 4.549170 5.091498 5.460110 2.401465 1.495997 1.415346 0.000000 5.430522 5.786898 3.834396 4.951918 2.531433 4.518838 1.532751 5.688804 5.151195 5.382911 5.616550 5.751435 0.000000 6.064976 5.081953 3.842566 4.478032 4.971154 2.530014 5.271369 1.532807 5.776611 5.276155 6.923526 6.690565 6.663416 0.000000 6.434284 7.234305 4.995023 6.232292 3.898305 5.533139 2.532494 6.495292 6.366414 6.830655 6.966548 7.225345 1.535440 7.345778 0.000000 6.704912 6.322475 5.008846 5.486261 6.266221 3.897525 6.475688 2.533403 6.614466 6.424334 7.862947 7.770547 7.921717 1.535347 8.480938 0.000000 3.076712 4.801895 4.799126 3.805155 4.765262 6.144425 5.840521 6.828518 2.599238 3.702756 1.384556 2.436177 6.334061 8.265039 7.609720 9.150073 0.000000 4.800600 3.092866 4.854233 3.809963 4.703896 5.741535 6.151244 6.732791 3.714925 2.598088 2.437394 1.385113 6.574488 7.870523 8.081450 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5.583297 2.192322 5.468526 2.841525 6.482400 6.097980 6.871269 7.281912 7.615450 4.272313 7.770858 4.549965 3.093180 2.486800 4.533377 3.339995 0.000000 4.858315 5.243755 2.780163 4.193624 2.186693 2.922092 1.109143 3.810798 4.877255 5.088304 6.058443 6.153981 2.176689 4.651575 2.790948 5.869688 7.242186 7.405160 8.319955 8.390830 4.237790 6.933806 4.814615 2.566546 3.086664 3.754779 2.183181 1.777075 0.000000 4.171203 5.371259 2.737621 3.523089 3.863993 2.167624 3.925917 1.106918 4.289229 4.924965 5.685630 5.980189 5.451980 2.193220 6.080737 2.838231 6.863881 7.353270 8.078819 8.289099 7.610578 4.270381 3.239545 4.509367 4.625933 3.095148 2.497743 3.720347 3.522478 0.000000 4.152803 4.506926 2.796856 2.898586 4.246093 2.191390 4.891048 1.110474 3.881848 4.078259 5.018811 5.115127 6.409427 2.173236 7.331976 2.786107 6.223696 6.380347 7.289490 7.355893 8.805717 4.232648 2.128306 4.734116 4.858746 2.566913 3.090660 4.825175 4.681737 1.773968 0.000000 5.970425 5.465157 4.176609 5.261111 2.785727 4.706283 2.185322 5.992107 5.773959 5.528724 6.494622 6.361088 1.110625 6.855339 2.179456 8.222715 7.534090 7.302596 8.331150 8.228812 2.805550 9.229823 6.191403 2.540501 3.109907 5.147706 4.086055 3.106301 2.546866 5.905163 6.719126 0.000000 5.001905 5.705251 4.181883 5.007189 2.806815 5.166302 2.182691 6.295832 5.021080 5.400487 5.684434 5.873190 1.110439 7.445732 2.178419 8.678069 6.493903 6.827589 7.352922 7.501538 2.795198 9.879058 6.028728 3.116333 2.569223 5.773986 4.819038 2.535366 3.094444 6.031144 6.843051 1.776866 0.000000 6.482058 5.212988 4.184399 4.694000 5.292153 2.788621 5.814501 2.184652 6.049567 5.395543 7.048280 6.738908 7.167148 1.110486 7.986348 2.179892 8.373453 7.841822 9.277227 9.043905 9.383935 2.806337 4.119904 5.309174 6.196346 2.550708 3.111360 6.122675 5.206516 3.106708 2.542521 7.155309 7.866744 0.000000 6.507680 6.020041 4.179673 5.130885 5.036412 2.806945 5.071587 2.182017 6.339934 6.097495 7.563011 7.449646 6.372626 1.110422 6.896820 2.178959 8.882005 8.686851 9.935504 9.849472 8.317570 2.795660 4.805841 5.164101 6.058712 3.123620 2.572007 5.326508 4.236916 2.539843 3.092072 6.451298 7.217917 1.776228 0.000000 5.875509 7.576213 5.219076 6.334974 4.241995 5.857532 2.796763 6.557616 6.322510 7.193571 7.362908 7.805319 2.177732 7.513828 1.108871 8.496512 8.153856 8.949549 9.242886 9.600850 2.182481 9.594821 7.137409 4.767285 4.424601 6.737938 5.263906 2.606838 3.095019 5.942537 7.291635 3.092851 2.535637 8.208978 7.071174 0.000000 6.728246 7.402587 5.226129 6.546989 4.235554 5.470144 2.809270 6.283334 6.943516 7.296583 8.010249 8.183183 2.178211 6.946998 1.109264 8.049754 9.008229 9.319515 10.040865 10.180871 2.181867 8.943944 7.286698 4.417683 4.763081 6.221929 4.617351 3.176649 2.563845 5.832660 7.191195 2.528675 3.092531 7.546211 6.305078 1.774529 0.000000 6.462619 7.375318 5.219408 5.813725 6.378749 4.242617 6.350899 2.797196 6.612768 7.083381 7.925911 8.163865 7.809048 2.178171 8.210342 1.108965 9.042294 9.460889 10.222430 10.407995 9.733006 2.182369 5.189510 6.860922 7.202163 4.772454 4.428701 6.163377 5.706467 2.603297 3.091577 8.184152 8.508834 3.093488 2.537088 8.052289 7.728148 0.000000 6.454919 6.741251 5.234419 5.446176 6.591828 4.237793 6.966701 2.809706 6.351857 6.500906 7.452945 7.535045 8.476938 2.178235 9.150678 1.109270 8.561047 8.704881 9.600823 9.664204 10.664144 2.181875 4.577210 6.977511 7.329506 4.423651 4.766063 6.873555 6.464739 3.170856 2.558391 8.755028 9.074603 2.529262 3.092963 9.075407 8.774038 1.774128 0.000000 2.953283 5.770096 5.425441 4.357518 5.739412 6.734784 6.587171 7.049212 2.904067 4.564894 2.178468 3.456816 7.300023 8.543372 8.413416 9.169303 1.094629 3.970185 2.194912 3.468322 9.333000 10.679684 4.725386 6.482202 4.917159 7.085394 7.513443 6.127487 7.462267 6.972940 6.494183 7.889007 6.684097 8.805624 9.181685 8.089951 9.115206 9.106563 8.746147 0.000000 5.769387 2.974146 5.455180 4.369005 5.592636 6.249913 7.091145 7.190901 4.572166 2.910202 3.457008 2.179232 7.626952 8.257310 9.158999 9.344330 3.970187 1.094627 3.468288 2.194703 9.915588 10.514330 4.759735 5.427167 5.063022 5.785307 7.004270 7.430973 7.739516 7.802440 6.756498 7.496802 7.247105 7.896520 8.846865 9.456869 9.651524 9.826970 8.992441 5.064698 0.000000 5.264526 6.320068 7.092003 5.865038 7.259911 8.344552 8.349582 8.866322 4.778432 5.379813 3.420032 3.904826 8.853809 10.275128 10.120761 11.009945 2.176475 3.451079 1.095522 2.179973 10.839588 12.447082 6.235903 7.709952 6.345773 8.410915 9.158024 8.123062 9.265932 9.014561 8.252407 9.220306 8.126748 10.311978 10.955740 9.971846 10.883109 11.127348 10.511675 2.532555 4.364153 0.000000 6.309643 5.282244 7.103193 5.869085 7.203475 8.156509 8.550722 8.921890 5.382756 4.780149 3.904395 3.420655 8.988949 10.158957 10.435116 11.081733 3.450972 2.176485 2.179821 1.095574 11.091997 12.377087 6.248400 7.297874 6.402313 7.905682 8.957020 8.642434 9.377450 9.343115 8.355073 9.058187 8.361559 9.942406 10.818965 10.547929 11.108887 11.424796 10.612985 4.364183 2.532366 2.494247 0.000000 8.238789 9.181105 7.294417 8.442729 6.082705 7.802558 4.776838 8.684156 8.542364 9.029686 9.403359 9.654510 3.539282 9.450391 2.204381 10.534009 10.163820 10.631838 11.085133 11.300879 1.105623 11.454432 9.320787 6.232667 6.242825 8.516375 7.033433 4.967140 4.920467 8.185638 9.512607 3.820124 3.813769 10.039488 8.833078 2.531978 2.529037 10.153438 11.223598 10.183880 10.994342 11.783778 12.137732 0.000000 8.017540 8.046442 6.650152 7.761669 5.294399 7.129837 4.284571 8.254641 8.056236 8.084824 8.768001 8.773417 2.841015 8.999970 2.198370 10.262442 9.624838 9.637487 10.406766 10.413035 1.106585 11.160988 8.695486 5.158110 5.468616 7.653496 6.362926 4.836631 4.473394 7.974798 9.070698 2.617693 3.152881 9.411514 8.410662 3.108814 2.549287 10.066773 10.920851 9.832417 9.855294 11.173587 11.184121 1.787508 0.000000 7.314698 8.212109 6.647544 7.586084 5.303126 7.435463 4.278560 8.468236 7.527617 7.995844 8.181247 8.424582 2.843683 9.448350 2.197911 10.619427 8.829344 9.283146 9.638863 9.848252 1.106482 11.692793 8.573159 5.466393 5.178810 8.084095 6.851467 4.482166 4.800878 8.057029 9.153014 3.172956 2.609640 9.955866 9.003657 2.547197 3.108088 10.319479 11.167042 8.887748 9.668988 10.286963 10.628984 1.787170 1.785796 0.000000 8.765863 8.867972 7.298231 7.774928 8.481775 6.084347 8.579263 4.776734 8.747826 8.801471 9.914579 9.949119 9.988456 3.539083 10.399951 2.204209 11.053436 11.115896 12.110366 12.138211 11.876804 1.105568 7.002053 8.756590 9.364744 6.241827 6.245724 8.546292 7.831128 4.963260 4.915484 10.197990 10.759884 3.821392 3.813709 10.358624 9.793127 2.530637 2.529703 11.213153 11.321142 13.031659 13.077033 12.276745 12.083976 12.549735 0.000000 8.580920 7.743788 6.658135 7.115604 7.797014 5.298589 8.101807 4.285392 8.319473 7.894050 9.358373 9.149078 9.459898 2.842058 10.047873 2.198379 10.596117 10.219783 11.528905 11.359005 11.470325 1.106544 6.375064 7.869825 8.716233 5.170558 5.473064 8.280474 7.354903 4.835815 4.468311 9.494917 10.239790 2.619890 3.154706 10.182100 9.450684 3.108767 2.548643 10.925125 10.274078 12.513731 12.238627 11.978812 11.532437 12.143714 1.787428 0.000000 8.587027 8.306016 6.646972 7.403089 7.617409 5.303286 7.576129 4.277607 8.522044 8.384030 9.742122 9.677467 8.863321 2.842563 9.194826 2.197877 10.991467 10.875691 12.055218 12.002780 10.605313 1.106485 6.831272 7.766998 8.609532 5.474782 5.180970 7.697894 6.694592 4.482096 4.795848 8.968828 9.739501 3.172001 2.609008 9.276380 8.482893 2.548219 3.108135 11.217859 11.017273 13.038878 12.953981 10.976628 10.722808 11.364911 1.787174 1.785649 0.000000 0.2269713 0.1615360 0.1084193 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= 259 259 259 259 259 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 14456 LenP2D= 43980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.54D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 261 261 261 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -943.624613985532 -943.796841678319 -0.172227692787 -943.971286552553 -0.174444874234 -942.895428615324 1.075857937229 -944.019310466558 -1.123881851234 -944.124601981273 -0.105291514715 -944.126147436198 -0.001545454925 -944.126280927816 -0.000133491618 -944.126301834647 -0.000020906832 -944.126264517467 0.000037317181 -944.126263770500 0.000000746967 -944.126264993106 -0.000001222606 -944.126265037481 -0.000000044375 -944.126265068940 -0.000000031459 -944.126265070922 -0.000000001981 -944.126265070954 -0.000000000032 -944.126265070968 -0.000000000014 -944.126265071 17 9.401619266478e+02 -5.731454856696e+03 2.079936802849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07882335e+00 2.15232116e-02 -4.59745243e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 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 1 0.012520312 0.015756531 0.084387398 0.034168262 -0.010759294 -0.081357038 -0.002168415 -0.000392798 -0.018433263 0.007999290 -0.007596575 0.009808111 0.005502370 -0.000166084 0.011454397 0.000616764 0.002687066 0.008343932 -0.004883059 -0.001901857 -0.000615714 -0.000230197 0.005375266 -0.003011739 -0.014684342 -0.019906547 -0.081866272 -0.032252685 0.007549948 0.076973336 0.013855430 0.001344058 -0.003038438 0.012238531 0.005468914 0.006155981 0.004303109 0.001796643 0.002200849 -0.000242391 -0.003516363 0.003635486 -0.000212216 0.000809405 0.000373717 0.000876886 -0.000061791 0.000296294 -0.013029290 -0.000184501 0.010262025 -0.009527420 -0.004223629 -0.012524348 -0.006741732 0.002662675 0.016174703 -0.001977621 -0.003993305 -0.016901819 0.001078216 0.005933945 0.001764260 0.005020426 -0.002670817 0.002362806 -0.006469140 0.008281593 -0.002215351 0.001048855 -0.000615906 -0.002499428 0.003131396 0.000139727 0.001163768 -0.001154723 0.000206535 0.001031330 -0.001859727 -0.003862360 0.002998167 -0.002333025 -0.001463459 -0.002201466 -0.000227007 0.000836618 -0.002156213 -0.000563713 0.001050965 -0.002454292 0.001326771 -0.001838313 -0.001493793 0.000960662 0.000599980 -0.002028032 -0.001343277 -0.000247705 0.001617519 -0.000180381 -0.001744215 -0.000911731 0.000545707 0.001962017 0.000802909 -0.000654015 -0.001006367 0.000444924 0.000735917 -0.000705924 -0.001126107 -0.000561045 0.001175621 0.000098916 -0.001125531 -0.000733033 -0.000629002 0.000207803 0.000522156 0.002706857 0.000947502 -0.000389425 -0.002739694 -0.003277387 -0.000132265 0.000608241 -0.003051221 -0.000622248 -0.001409962 0.001850329 0.006301401 0.002331289 0.000554956 -0.000080435 -0.006898837 -0.006387994 -0.001387455 0.002091495 0.005229641 -0.003126644 0.003482368 -0.001421964 -0.003599504 -0.005647783 0.001840382 0.006467753 -0.001410760 0.084387398 0.014958665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -944.143568747513 -944.143615236802 -0.000046489289 -944.143614663225 0.000000573576 -944.143615431385 -0.000000768160 -944.143615489487 -0.000000058102 -944.143615505738 -0.000000016251 -944.143615506889 -0.000000001151 -944.143615506864 0.000000000025 -944.143615506908 -0.000000000044 -944.143615507 9 9.392493404874e+02 -5.670254479315e+03 2.049942432158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768212 -18.767853 -13.993243 -9.998561 -9.996255 -9.947744 -9.940789 -9.940473 -9.939747 -9.939474 -9.938109 -9.937989 -9.915876 -9.913994 -9.886348 -9.886017 -9.884898 -9.884608 -9.883793 -9.881337 -9.877272 -9.875962 -0.963436 -0.958761 -0.844845 -0.816517 -0.750813 -0.720212 -0.713794 -0.709690 -0.678276 -0.675934 -0.647071 -0.608706 -0.601043 -0.596008 -0.563217 -0.537274 -0.529479 -0.515866 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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 O O N 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 H -0.146011 -0.174109 -0.101389 -0.334074 -0.359686 -0.374480 -0.378777 -0.373089 -0.050987 -0.015012 0.244107 0.258046 -0.335610 -0.337053 -0.358595 -0.358546 -0.369569 -0.374158 -0.210022 -0.210242 -0.696138 -0.695616 0.269284 0.209938 0.200026 0.222372 0.201787 0.225655 0.182314 0.219335 0.178282 0.183464 0.186649 0.186813 0.185668 0.200342 0.194259 0.199877 0.194761 0.279279 0.278393 0.240615 0.240168 0.215568 0.209462 0.210390 0.216060 0.210056 0.210196 0.00000 -8.93800150e-01 -5.95818983e-01 -1.49690835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2718 -1.5144 -0.3805 2.7567 -111.4503 -126.6607 -145.7776 11.0730 -0.1465 -1.5828 16.5126 1.3022 -17.8147 11.0730 -0.1465 -1.5828 -139.5298 -58.5252 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0.000005370 0.000007304 -0.000000888 0.000003324 0.000000104 -0.000005974 0.000000372 0.000006215 0.000004972 -0.000003379 0.000000535 0.000000484 -0.000002554 -0.000007208 0.000003465 0.000003607 -0.000001484 274.2087999999998 AuxInfo=1/0/N:21,22,15,16,13,14,19,20,7,8,17,18,5,6,11,12,4,9,10,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,18.3,19.3,21.1,22.1/rA:49O1O1NCCCCCC3C3C3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s2s4;s9;s10s11;s7;s8;s13;s14;s11;s12;s17;s18s19;s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000225122 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:21,22,15,16,13,14,19,20,7,8,17,18,5,6,11,12,4,9,10,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,18.3,19.3,21.1,22.1/rA:49O1O1NCCCCCC3C3C3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s2s4;s9;s10s11;s7;s8;s13;s14;s11;s12;s17;s18s19;s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13595.inp" -scrdir="/scratch/" chk=000225122-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 000225122 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000047 0.093276 0.024781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.832022e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1736.9190816112 274 636 274 82 82 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:21,22,15,16,13,14,19,20,7,8,17,18,5,6,11,12,4,9,10,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,18.3,19.3,21.1,22.1/rA:49O1O1NCCCCCC3C3C3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s2s4;s9;s10s11;s7;s8;s13;s14;s11;s12;s17;s18s19;s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838711 0.000000 3.039578 3.070446 0.000000 2.519540 2.519879 1.451203 0.000000 3.600045 3.362746 1.483456 2.487899 0.000000 4.287594 3.489298 1.484174 2.487150 2.519400 0.000000 4.167635 4.886414 2.521701 3.755698 1.544004 3.210670 0.000000 4.461244 4.644426 2.525629 3.170566 3.799268 1.544192 4.212333 0.000000 1.255142 3.666684 2.551075 1.563977 3.187007 3.832987 4.190171 4.264263 0.000000 3.667447 1.259864 2.579524 1.567698 3.066048 3.406221 4.579672 4.366956 2.452360 0.000000 2.455924 3.595793 3.692218 2.462974 4.090913 4.938532 5.277445 5.507480 1.493995 2.387687 0.000000 3.595201 2.461904 3.703501 2.468043 4.031916 4.755458 5.456265 5.558347 2.394013 1.491742 1.422169 0.000000 5.256189 5.680883 3.891444 4.979353 2.565788 4.601724 1.545566 5.718336 5.266664 5.499176 6.116025 6.225340 0.000000 6.000050 5.574396 3.895319 4.572772 5.015968 2.567804 5.305736 1.545409 5.772789 5.556729 6.944272 6.846178 6.721550 0.000000 6.242849 7.173417 5.099825 6.283346 3.951628 5.637766 2.578525 6.536941 6.481745 6.966117 7.443630 7.685126 1.545889 7.404736 0.000000 6.656467 6.855824 5.103877 5.605980 6.324719 3.953151 6.514157 2.578617 6.597833 6.702918 7.799779 7.857893 7.975472 1.545809 8.530822 0.000000 3.125501 4.873326 5.029596 3.842313 5.326804 6.310192 6.380088 6.779455 2.618511 3.727332 1.411108 2.466145 7.083169 8.235077 8.335185 8.980747 0.000000 4.869738 3.141139 5.047588 3.849592 5.236987 6.020129 6.679340 6.863392 3.733162 2.620932 2.466120 1.411789 7.275579 8.067698 8.769529 9.082685 2.875623 0.000000 4.513743 5.232779 6.073161 4.829064 6.273070 7.299579 7.439606 7.875531 3.857614 4.285077 2.421895 2.809488 8.008232 9.268220 9.332342 10.063942 1.412900 2.468028 0.000000 5.222908 4.528438 6.080500 4.831772 6.235663 7.177104 7.568751 7.911192 4.287901 3.857830 2.809006 2.422379 8.093548 9.194739 9.527764 10.108764 2.467942 1.412811 1.423967 0.000000 7.465555 8.153340 6.434750 7.533077 5.141374 7.022197 3.957954 8.021126 7.662630 8.023581 8.453369 8.635856 2.575643 8.863305 1.544024 10.031988 9.240544 9.578261 10.114758 10.269608 0.000000 8.186992 7.949923 6.438568 6.995887 7.569762 5.143303 7.704445 3.957880 8.082280 7.964010 9.241951 9.188581 9.086629 2.575536 9.554862 1.543948 10.450281 10.354736 11.484465 11.441138 11.011095 0.000000 2.936560 2.965094 2.090234 1.111171 3.420408 2.550023 4.564399 2.739600 2.141501 2.159214 2.983406 2.998726 5.908681 4.049756 7.130789 4.899796 4.261008 4.282720 5.229488 5.237934 8.456240 6.291840 0.000000 4.596777 3.011439 2.157837 3.043328 1.115869 2.743507 2.190771 4.233107 3.989830 3.145610 4.653875 4.256419 2.784762 5.225588 4.227711 6.664178 5.924595 5.287906 6.689691 6.420222 5.241967 7.770409 3.920842 0.000000 3.191388 3.401010 2.108040 2.522416 1.108222 3.429112 2.161839 4.606189 2.738621 2.875677 3.396986 3.454927 2.786905 5.938221 4.231292 7.175922 4.500983 4.591392 5.403885 5.441663 5.251821 8.492332 3.606103 1.781162 0.000000 4.959768 2.901444 2.157453 2.730220 3.055525 1.114498 4.012153 2.190812 4.261254 3.162638 5.106772 4.623327 5.246300 2.792531 6.394049 4.234637 6.511535 5.735688 7.332536 7.004168 7.680321 5.251550 2.682359 2.921979 3.882698 0.000000 4.954947 4.158053 2.098273 3.390038 2.541199 1.105339 2.787793 2.163625 4.626863 4.220896 5.762681 5.578735 4.062120 2.790071 4.940012 4.234576 7.120481 6.819161 8.118614 7.989438 6.310186 5.255064 3.618462 2.611897 3.617737 1.778259 0.000000 3.562544 5.430919 2.737970 3.811812 2.164424 3.581184 1.106624 4.248678 3.902772 4.884326 5.121108 5.583297 2.192322 5.468526 2.841525 6.482400 6.097979 6.871269 7.281913 7.615450 4.272312 7.770858 4.549965 3.093179 2.486800 4.533377 3.339996 0.000000 4.858315 5.243755 2.780163 4.193624 2.186694 2.922092 1.109143 3.810798 4.877255 5.088304 6.058443 6.153981 2.176689 4.651575 2.790948 5.869688 7.242186 7.405159 8.319955 8.390829 4.237789 6.933807 4.814615 2.566546 3.086664 3.754779 2.183182 1.777074 0.000000 4.171204 5.371259 2.737622 3.523089 3.863994 2.167624 3.925917 1.106917 4.289229 4.924965 5.685631 5.980189 5.451981 2.193220 6.080737 2.838230 6.863881 7.353271 8.078819 8.289100 7.610578 4.270381 3.239545 4.509367 4.625933 3.095148 2.497743 3.720347 3.522479 0.000000 4.152804 4.506927 2.796856 2.898585 4.246093 2.191390 4.891048 1.110474 3.881848 4.078259 5.018812 5.115127 6.409427 2.173236 7.331976 2.786107 6.223696 6.380347 7.289491 7.355894 8.805717 4.232648 2.128307 4.734116 4.858746 2.566913 3.090660 4.825175 4.681737 1.773967 0.000000 5.970426 5.465157 4.176610 5.261111 2.785728 4.706283 2.185323 5.992107 5.773959 5.528725 6.494622 6.361089 1.110625 6.855339 2.179457 8.222715 7.534090 7.302596 8.331151 8.228812 2.805550 9.229824 6.191404 2.540502 3.109907 5.147706 4.086056 3.106301 2.546866 5.905163 6.719126 0.000000 5.001906 5.705251 4.181883 5.007189 2.806816 5.166302 2.182691 6.295831 5.021079 5.400488 5.684433 5.873191 1.110439 7.445732 2.178420 8.678068 6.493902 6.827588 7.352922 7.501538 2.795198 9.879058 6.028728 3.116333 2.569222 5.773986 4.819038 2.535366 3.094443 6.031144 6.843050 1.776866 0.000000 6.482060 5.212989 4.184400 4.694001 5.292153 2.788622 5.814502 2.184653 6.049567 5.395544 7.048281 6.738908 7.167149 1.110487 7.986349 2.179893 8.373453 7.841823 9.277228 9.043906 9.383935 2.806336 4.119905 5.309175 6.196347 2.550709 3.111361 6.122675 5.206517 3.106709 2.542522 7.155310 7.866745 0.000000 6.507681 6.020042 4.179673 5.130885 5.036413 2.806945 5.071587 2.182017 6.339934 6.097496 7.563011 7.449646 6.372627 1.110421 6.896821 2.178958 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10.222431 10.407995 9.733006 2.182369 5.189510 6.860921 7.202163 4.772453 4.428701 6.163376 5.706467 2.603296 3.091577 8.184152 8.508834 3.093488 2.537088 8.052289 7.728148 0.000000 6.454920 6.741251 5.234419 5.446176 6.591828 4.237794 6.966701 2.809706 6.351857 6.500907 7.452945 7.535045 8.476938 2.178235 9.150678 1.109269 8.561047 8.704882 9.600823 9.664205 10.664144 2.181875 4.577210 6.977511 7.329507 4.423651 4.766063 6.873555 6.464739 3.170855 2.558391 8.755028 9.074603 2.529262 3.092963 9.075407 8.774038 1.774128 0.000000 2.953282 5.770095 5.425440 4.357518 5.739412 6.734783 6.587171 7.049212 2.904067 4.564893 2.178468 3.456815 7.300023 8.543372 8.413416 9.169303 1.094629 3.970185 2.194912 3.468322 9.332999 10.679683 4.725385 6.482201 4.917159 7.085393 7.513443 6.127487 7.462267 6.972940 6.494183 7.889007 6.684096 8.805624 9.181685 8.089950 9.115206 9.106562 8.746147 0.000000 5.769387 2.974146 5.455180 4.369006 5.592636 6.249913 7.091146 7.190901 4.572166 2.910202 3.457008 2.179232 7.626953 8.257311 9.159000 9.344330 3.970187 1.094627 3.468289 2.194703 9.915588 10.514330 4.759734 5.427167 5.063023 5.785307 7.004270 7.430973 7.739516 7.802441 6.756498 7.496802 7.247105 7.896520 8.846865 9.456870 9.651524 9.826969 8.992441 5.064698 0.000000 5.264525 6.320067 7.092002 5.865038 7.259910 8.344552 8.349582 8.866321 4.778432 5.379812 3.420031 3.904826 8.853808 10.275128 10.120761 11.009944 2.176475 3.451079 1.095521 2.179973 10.839587 12.447082 6.235902 7.709951 6.345773 8.410914 9.158024 8.123062 9.265931 9.014561 8.252407 9.220306 8.126747 10.311978 10.955740 9.971845 10.883109 11.127347 10.511675 2.532555 4.364154 0.000000 6.309643 5.282244 7.103193 5.869085 7.203475 8.156509 8.550722 8.921890 5.382756 4.780148 3.904395 3.420655 8.988949 10.158957 10.435116 11.081732 3.450972 2.176485 2.179820 1.095574 11.091996 12.377087 6.248400 7.297874 6.402313 7.905682 8.957019 8.642434 9.377450 9.343115 8.355073 9.058187 8.361559 9.942406 10.818965 10.547929 11.108888 11.424796 10.612985 4.364183 2.532366 2.494247 0.000000 8.238789 9.181104 7.294416 8.442728 6.082705 7.802557 4.776838 8.684156 8.542363 9.029686 9.403358 9.654510 3.539282 9.450391 2.204380 10.534009 10.163820 10.631837 11.085133 11.300879 1.105623 11.454432 9.320787 6.232667 6.242824 8.516375 7.033433 4.967140 4.920467 8.185638 9.512606 3.820123 3.813768 10.039488 8.833079 2.531978 2.529037 10.153438 11.223597 10.183879 10.994341 11.783777 12.137731 0.000000 8.017540 8.046442 6.650153 7.761669 5.294400 7.129836 4.284571 8.254640 8.056235 8.084824 8.768001 8.773418 2.841015 8.999970 2.198370 10.262442 9.624838 9.637487 10.406767 10.413035 1.106585 11.160989 8.695486 5.158110 5.468616 7.653497 6.362926 4.836631 4.473394 7.974799 9.070698 2.617693 3.152882 9.411515 8.410663 3.108814 2.549286 10.066773 10.920850 9.832417 9.855295 11.173587 11.184121 1.787507 0.000000 7.314699 8.212109 6.647544 7.586084 5.303127 7.435462 4.278561 8.468236 7.527617 7.995845 8.181247 8.424583 2.843683 9.448350 2.197911 10.619426 8.829344 9.283147 9.638864 9.848252 1.106481 11.692793 8.573160 5.466393 5.178810 8.084095 6.851468 4.482165 4.800878 8.057029 9.153014 3.172956 2.609640 9.955866 9.003657 2.547197 3.108088 10.319479 11.167041 8.887748 9.668989 10.286963 10.628985 1.787170 1.785796 0.000000 8.765864 8.867972 7.298231 7.774927 8.481775 6.084347 8.579262 4.776734 8.747826 8.801471 9.914579 9.949118 9.988456 3.539082 10.399951 2.204210 11.053436 11.115896 12.110366 12.138211 11.876804 1.105568 7.002053 8.756589 9.364744 6.241826 6.245724 8.546292 7.831128 4.963260 4.915484 10.197990 10.759883 3.821391 3.813708 10.358624 9.793127 2.530637 2.529703 11.213153 11.321142 13.031659 13.077033 12.276744 12.083976 12.549735 0.000000 8.580921 7.743788 6.658135 7.115603 7.797014 5.298589 8.101807 4.285392 8.319473 7.894050 9.358373 9.149077 9.459898 2.842058 10.047873 2.198380 10.596116 10.219783 11.528905 11.359005 11.470325 1.106544 6.375064 7.869824 8.716234 5.170557 5.473064 8.280474 7.354903 4.835815 4.468310 9.494917 10.239790 2.619889 3.154706 10.182101 9.450684 3.108768 2.548642 10.925125 10.274078 12.513731 12.238627 11.978812 11.532437 12.143714 1.787428 0.000000 8.587028 8.306016 6.646972 7.403089 7.617409 5.303286 7.576129 4.277607 8.522044 8.384030 9.742123 9.677466 8.863322 2.842563 9.194826 2.197877 10.991467 10.875691 12.055218 12.002780 10.605313 1.106485 6.831272 7.766998 8.609532 5.474782 5.180970 7.697895 6.694592 4.482096 4.795848 8.968828 9.739501 3.172000 2.609007 9.276381 8.482893 2.548219 3.108134 11.217859 11.017273 13.038877 12.953981 10.976628 10.722808 11.364912 1.787174 1.785649 0.000000 C19H27NO2 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 0 274.2087999999998 AuxInfo=1/0/N:21,22,15,16,13,14,19,20,7,8,17,18,5,6,11,12,4,9,10,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,18.3,19.3,21.1,22.1/rA:49O1O1NCCCCCC3C3C3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s2s4;s9;s10s11;s7;s8;s13;s14;s11;s12;s17;s18s19;s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2269713 0.1615360 0.1084193 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= 17391 NPrTT= 87279 LenC2= 14456 LenP2D= 43980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.54D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 261 261 261 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -943.649625114853 -943.807440138276 -0.157815023423 -943.927787836582 -0.120347698306 -943.111740121402 0.816047715180 -944.081583774941 -0.969843653540 -944.142491311603 -0.060907536662 -944.143229428841 -0.000738117237 -944.143351782523 -0.000122353682 -944.143403627495 -0.000051844973 -944.143408369368 -0.000004741872 -944.143577560499 -0.000169191132 -944.143577723305 -0.000000162806 -944.143577712510 0.000000010795 -944.143577951028 -0.000000238518 -944.143577965504 -0.000000014476 -944.143577965997 -0.000000000494 -944.143577966124 -0.000000000127 -944.143577966117 0.000000000007 -944.143577966132 -0.000000000015 -944.143577966 19 9.392495317379e+02 -5.670254892904e+03 2.049942701589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134269. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 7.57D+02 1.74D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.48D+02 2.60D+00. 147 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 4.32D-01 9.90D-02. 145 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.71D-04 9.87D-04. 74 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.57D-08 2.40D-05. 5 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 4.19D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.44D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 667 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.332 15.275 186.337 -2.326 8.873 200.503 493.128 39.866 262.090 -0.688 38.797 455.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4920S 2017-12-10T12:12:42.000+01:00 -18.76821 -18.76785 -13.99323 -9.99856 -9.99626 -9.94774 -9.94079 -9.94047 -9.93974 -9.93947 -9.93810 -9.93798 -9.91588 -9.91398 -9.88635 -9.88602 -9.88490 -9.88461 -9.88380 -9.88134 -9.87727 -9.87596 -0.96344 -0.95876 -0.84484 -0.81651 -0.75081 -0.72021 -0.71379 -0.70969 -0.67828 -0.67593 -0.64707 -0.60870 -0.60104 -0.59601 -0.56322 -0.53727 -0.52947 -0.51587 -0.51058 -0.50887 -0.50043 -0.45578 -0.44339 -0.44246 -0.43486 -0.42023 -0.41577 -0.41118 -0.40837 -0.38774 -0.38415 -0.38264 -0.37336 -0.36857 -0.36481 -0.36277 -0.35542 -0.35171 -0.34844 -0.34744 -0.34503 -0.33038 -0.32689 -0.32463 -0.31938 -0.31058 -0.30572 -0.29101 -0.28498 -0.28202 -0.28108 -0.27615 -0.27250 -0.27010 -0.26885 -0.25742 -0.25720 -0.22737 -0.21098 -0.15633 -0.11949 -0.10150 -0.02505 -0.02193 0.07836 0.08356 0.08662 0.09021 0.09359 0.09582 0.09804 0.10188 0.10780 0.11087 0.11384 0.11819 0.12533 0.12914 0.13764 0.13870 0.14764 0.15272 0.15747 0.15840 0.15893 0.16660 0.16919 0.17435 0.17822 0.18114 0.18224 0.18381 0.18637 0.19072 0.19176 0.19802 0.19996 0.20672 0.20925 0.21556 0.22141 0.22579 0.23068 0.23761 0.23867 0.24110 0.24865 0.25082 0.25261 0.25815 0.26340 0.27159 0.27618 0.27820 0.28185 0.28272 0.28699 0.29471 0.30517 0.30890 0.31267 0.31803 0.31878 0.32098 0.32743 0.33072 0.33587 0.34048 0.34382 0.34580 0.35245 0.36050 0.36307 0.36929 0.37582 0.38528 0.38797 0.39669 0.39817 0.40276 0.40899 0.41536 0.42348 0.43220 0.43542 0.44107 0.45182 0.45727 0.47025 0.47231 0.48533 0.48847 0.49757 0.50097 0.51003 0.51411 0.51513 0.52548 0.53500 0.54080 0.54734 0.55694 0.59327 0.59695 0.60225 0.60500 0.62828 0.64551 0.67339 0.68826 0.70269 0.71577 0.76266 0.76512 0.78766 0.81261 0.82862 0.84178 0.84364 0.85830 0.86312 0.88969 0.89880 0.90624 0.90900 0.92131 0.94747 0.95089 0.96207 0.96997 0.98532 0.99002 0.99510 0.99868 1.01579 1.02047 1.02376 1.04153 1.04715 1.07470 1.08274 1.08630 1.08775 1.09165 1.09750 1.10554 1.12418 1.13078 1.14939 1.15692 1.15951 1.17691 1.18434 1.18842 1.20215 1.21367 1.21563 1.23456 1.24685 1.25700 1.30253 1.32232 1.36858 1.42328 1.43504 1.48153 1.52794 1.57920 1.68029 1.73867 22.27146 22.47362 22.49561 22.51560 22.55010 22.56130 22.56911 22.59373 22.60014 22.63051 22.64112 22.66279 22.66628 22.66998 22.67497 22.68524 22.69386 22.69884 22.76378 31.56012 41.53334 41.56209 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 O O N 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 H -0.146060 -0.174047 -0.101353 -0.333862 -0.359956 -0.374139 -0.378645 -0.373309 -0.050959 -0.015224 0.244056 0.258162 -0.335694 -0.336948 -0.358627 -0.358693 -0.369468 -0.374192 -0.210033 -0.210280 -0.696113 -0.695492 0.269266 0.209950 0.200107 0.222284 0.201741 0.225621 0.182300 0.219347 0.178303 0.183490 0.186669 0.186775 0.185653 0.200358 0.194271 0.199896 0.194787 0.279243 0.278364 0.240609 0.240177 0.215562 0.209464 0.210387 0.216054 0.210027 0.210173 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 O O N C C C C C C C C C C C C C C C C C C C -0.146060 -0.174047 -0.101353 -0.064596 0.050101 0.049886 0.029276 0.024341 -0.050959 -0.015224 0.244056 0.258162 0.034465 0.035480 0.036002 0.035989 -0.090225 -0.095828 0.030576 0.029897 -0.060699 -0.059239 0.00000 -1.03150074e+00 -3.14958197e-01 -1.14114604e-01 2.99332035e+02 1.52745248e+01 1.86336741e+02 -2.32564944e+00 8.87260174e+00 2.00503242e+02 -11.8199 -7.7426 -2.4993 -0.0005 -0.0003 0.0006 12.7941 18.6035 23.2208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1001 18.4247 23.0504 26.9936 35.3293 50.6011 63.0168 83.4912 90.2824 110.2891 120.7748 125.0023 127.2076 129.6117 157.6142 177.2995 188.4716 228.9022 229.7477 232.9509 235.5873 289.7031 307.7836 328.6935 344.0486 368.1268 403.5116 426.6637 435.0781 485.8831 503.8778 515.8887 538.0426 553.4789 591.7598 676.7114 696.7437 725.5337 726.2791 752.9783 755.6043 765.3438 770.1301 818.5651 835.3490 838.9163 842.4831 859.9274 891.9181 901.3352 906.0249 938.6296 959.8768 961.4053 981.4122 996.6545 1009.1778 1011.6279 1014.0365 1027.9869 1045.0095 1059.7171 1075.8336 1076.4595 1079.0150 1101.4692 1116.4767 1119.8385 1124.7225 1146.8206 1161.5790 1170.4157 1184.9711 1195.4373 1210.5003 1227.7459 1238.0247 1247.9090 1252.7584 1266.3616 1279.0630 1279.9039 1282.2671 1286.7345 1289.9789 1299.4352 1315.1753 1323.4115 1337.2244 1350.7380 1352.4660 1372.0917 1373.2792 1388.2617 1390.3414 1402.5928 1450.3866 1450.8140 1461.9878 1463.9696 1465.0961 1466.2513 1472.4562 1475.3648 1476.9576 1477.1760 1481.4137 1484.8300 1488.3843 1490.2082 1587.3313 1591.7079 1621.9603 1653.2303 2899.7132 2915.0166 2951.8039 2952.4978 2960.5680 2967.3664 2967.9854 2969.5412 2971.6236 2971.8649 2975.4581 2993.0124 2993.8561 3004.7273 3018.8753 3023.1782 3031.2592 3049.3458 3051.9420 3068.3871 3068.6785 3070.9296 3071.4501 3136.0193 3149.7232 3161.2821 3171.0211 3.6888 4.3813 4.5420 5.2546 1.7007 1.6543 3.7141 2.7810 3.5578 2.3007 4.8566 1.9772 2.4712 3.1574 4.3561 4.5528 3.2433 1.1624 1.1111 5.6129 2.6186 3.5031 5.0012 3.9786 4.9703 3.4754 3.2277 4.4670 3.3016 3.4467 4.8487 7.5798 7.0250 3.7011 3.5297 5.8644 6.7450 1.0697 1.0680 1.1292 1.1424 3.3261 1.4198 5.0351 2.1602 1.3624 1.7989 3.1318 1.8800 1.9361 1.5214 5.2805 1.2911 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