Gaussian 09 GINC-KIMIK2022 CBGUSER 000253326 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.1993031999998 0 1 AuxInfo=1/0/N:18,17,16,11,14,19,23,20,22,12,15,24,7,6,13,21,10,9,8,1,5,3,4,2/CRV:7.3,8.3,9.3,11.3,12.3,15.3,16.3,21.1,22.1,23.1/rA:45FOO1O1O1CCCCCCCC3CC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8;s6;s9;s3s8s12;s7;s10;s11s15;s9;s10;s14;s10;s2s4s19;s15;s20;s5s22s23;s6;s7;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31124.inp" -scrdir="/scratch/" chk=000253326.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 000253326 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 19 16 16 16 16 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 22 22 23 23 8 9 21 13 21 24 7 8 11 25 9 14 26 10 13 12 17 15 18 20 16 27 28 13 29 30 19 31 32 16 22 33 34 35 36 37 38 39 40 21 41 42 23 43 24 44 24 45 1.3722 1.4615 1.3834 1.2057 1.2063 1.2135 1.5435 1.5565 1.5381 1.1205 1.5479 1.535 1.1225 1.5676 1.56 1.5354 1.5245 1.5285 1.5394 1.5201 1.5318 1.1081 1.1097 1.5055 1.1138 1.1139 1.5286 1.1088 1.1095 1.503 1.3398 1.1107 1.1108 1.1024 1.0952 1.0966 1.1017 1.0989 1.0939 1.5068 1.1156 1.1132 1.3339 1.0966 1.4828 1.0912 1.4869 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 9 7 7 7 8 8 11 6 6 6 9 9 14 1 1 1 6 6 10 2 2 2 7 7 12 8 8 8 15 15 18 6 6 6 16 16 27 9 9 9 13 13 29 3 3 8 7 7 7 19 19 31 10 10 16 11 11 11 15 15 33 9 9 9 35 35 36 10 10 10 38 38 39 14 14 14 21 21 41 10 10 23 2 2 4 15 15 24 20 20 24 5 5 22 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 21 8 11 25 11 25 25 9 14 26 14 26 26 6 10 13 10 13 13 7 12 17 12 17 17 15 18 20 18 20 20 16 27 28 27 28 28 13 29 30 29 30 30 8 12 12 19 31 32 31 32 32 16 22 22 15 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 42 41 42 42 23 43 43 4 19 19 24 44 44 24 45 45 22 23 23 121.7809 110.9234 111.2977 108.6936 110.3143 107.2062 108.266 110.2762 114.062 108.635 108.3096 107.8135 107.5376 109.0684 106.4723 104.396 112.2211 110.1494 114.066 108.8079 102.9796 106.5315 110.3672 115.6306 111.638 108.7443 110.8532 109.6016 108.5536 112.2636 106.8249 111.3167 110.0597 110.5455 109.4882 109.6966 105.5719 110.8095 110.2988 110.398 111.0293 110.6522 103.4346 122.4924 122.1184 115.3861 110.2 110.6292 110.5217 109.4986 110.3349 105.5619 115.8916 122.654 121.4483 110.9256 110.7813 109.4427 109.5616 110.9969 104.9821 110.1306 112.5841 112.5298 106.9325 106.3488 107.9717 111.2428 110.7346 112.6009 106.6538 107.872 107.4698 116.1594 110.1312 110.3028 106.9114 108.3339 104.2916 123.8526 114.612 121.4998 114.6504 120.4594 124.8142 123.0139 122.7367 114.2452 122.1924 122.7964 115.0112 122.2102 122.2826 115.5068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 21 21 21 9 9 8 8 8 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 8 8 8 25 25 25 6 6 6 14 14 14 26 26 26 6 6 6 9 9 9 26 26 26 1 1 1 6 6 6 13 13 13 1 1 6 6 10 10 2 2 2 7 7 7 17 17 17 2 2 2 7 7 7 12 12 12 8 8 18 18 20 20 8 8 8 15 15 15 20 20 20 8 8 15 15 18 18 6 6 6 27 27 27 28 28 28 9 9 29 29 30 30 7 7 7 31 31 31 32 32 32 10 10 10 22 22 22 10 10 16 16 14 14 41 41 42 42 10 10 43 43 15 15 44 44 20 20 45 45 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 9 9 9 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 22 22 22 22 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 7 12 17 4 19 9 14 26 9 14 26 9 14 26 1 10 13 1 10 13 1 10 13 16 27 28 16 27 28 16 27 28 2 12 17 2 12 17 2 12 17 19 31 32 19 31 32 19 31 32 15 18 20 15 18 20 15 18 20 3 12 3 12 3 12 13 29 30 13 29 30 13 29 30 35 36 37 35 36 37 35 36 37 16 22 16 22 16 22 38 39 40 38 39 40 38 39 40 23 43 23 43 23 43 15 33 34 15 33 34 15 33 34 3 8 3 8 3 8 21 41 42 21 41 42 21 41 42 11 33 34 11 33 34 24 44 24 44 2 4 2 4 2 4 24 45 24 45 5 23 5 23 5 22 5 22 -39.617 -156.734 85.6762 -168.8538 14.1672 58.6121 -179.2647 -59.3413 -178.16 -56.0369 63.8865 -59.0137 63.1095 -176.9672 61.9848 179.714 -52.0342 -61.8075 55.9218 -175.8264 -179.4861 -61.7569 66.4949 179.9301 58.3474 -57.8874 -56.4945 -178.0772 65.688 60.5288 -61.0539 -177.2887 -172.6071 -60.3022 67.6043 61.9362 174.2411 -57.8524 -54.1493 58.1556 -173.9379 176.7574 55.5233 -61.0279 -60.0454 178.7205 62.1693 56.2189 -65.0151 178.4337 67.0656 -173.6707 -55.9964 -52.1966 67.0672 -175.2585 -178.352 -59.0882 58.5861 113.7734 -66.8521 -129.2607 50.1138 -2.0278 177.3467 172.2292 48.8702 -64.8229 56.2221 -67.1369 179.17 -73.8436 162.7974 49.1043 42.2617 161.4984 -76.2036 163.2861 -77.4771 44.8209 -69.4413 49.7955 172.0935 52.4302 -128.4567 -68.2613 110.8517 173.8785 -7.0084 64.1185 -177.4614 -57.1115 -176.5032 -58.0831 62.2669 -55.2377 63.1824 -176.4677 127.8004 -54.3451 6.8443 -175.3012 -112.0368 65.8177 55.0309 -66.8741 177.8368 176.9457 55.0407 -60.2484 -67.6411 170.4539 55.1648 127.0609 -52.3162 -110.002 70.621 4.2602 -175.1168 34.4794 -87.204 158.2166 156.3854 34.702 -79.8773 -87.8455 150.4711 35.8918 -54.5584 68.0565 -176.4606 126.3169 -111.0682 4.4147 1.9209 -178.8612 -179.0144 0.2035 -10.8984 172.4463 112.4766 -64.1787 -135.6497 47.695 -1.5064 178.5233 -179.2186 0.8111 -176.3168 3.9007 4.4047 -175.3778 176.0933 -4.1244 -3.9342 175.8481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 88977 LenC2= 15471 LenP2D= 49941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.48D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00247 0.00319 0.00508 0.00540 0.00711 0.00724 0.00756 0.00871 0.01116 0.01293 0.01493 0.01608 0.01715 0.01827 0.01970 0.02113 0.02168 0.02691 0.02798 0.02856 0.03485 0.03659 0.03696 0.04127 0.04272 0.04474 0.04594 0.04707 0.04867 0.04960 0.05070 0.05343 0.05394 0.05416 0.05537 0.05600 0.05680 0.05738 0.05781 0.05938 0.06406 0.06457 0.07557 0.07721 0.07798 0.08050 0.08264 0.08309 0.08581 0.08840 0.09165 0.09441 0.09954 0.10222 0.11353 0.11982 0.12698 0.13514 0.14136 0.15400 0.15505 0.15860 0.15980 0.16000 0.16004 0.16009 0.16024 0.16054 0.16193 0.16645 0.17283 0.17888 0.19638 0.19770 0.21703 0.22053 0.22692 0.23361 0.24080 0.24995 0.25100 0.25457 0.26908 0.26958 0.27387 0.27580 0.28172 0.28584 0.28829 0.29015 0.29241 0.29505 0.29895 0.30950 0.31145 0.31274 0.31383 0.31507 0.31589 0.32013 0.32168 0.32233 0.32334 0.32393 0.32553 0.32652 0.32653 0.32724 0.32781 0.33191 0.33454 0.33636 0.33834 0.33972 0.34203 0.34316 0.34390 0.34632 0.34711 0.35094 0.36059 0.39513 0.46961 0.53996 0.58203 0.85943 1.01733 1.03823 RFO step: Lambda=-5.86241401D-07. 1 2 3 0.00136684 0.00000231 0.00000000 0.00000209 0.00000098 0.00000098 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 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 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1.85943 2.02549 2.12897 2.12868 1.93989 1.89915 1.91658 1.92224 1.92097 1.86333 1.90252 1.95510 1.95218 1.87984 1.87984 1.89153 1.92871 1.89442 1.95477 1.90029 1.89957 1.88490 2.04500 1.91053 1.95255 1.82807 1.86672 1.84738 2.15873 2.02085 2.10163 2.06185 2.07352 2.14404 2.15049 2.10961 2.02303 2.12760 2.12167 2.03391 2.12609 2.12962 2.02747 -0.68679 -2.72932 1.51043 -2.90138 0.33071 0.97426 -3.12511 -1.04688 3.11699 -0.98239 1.09584 -1.07786 1.10595 -3.09901 1.04108 3.06598 -0.89011 -1.11382 0.91108 -3.04500 3.11060 -1.14769 1.17942 -3.05922 1.11035 -0.93990 -0.91307 -3.02668 1.20625 1.13195 -0.98166 -3.03191 -3.02741 -1.04676 1.15376 1.02584 3.00649 -1.07617 -1.00309 0.97756 -3.10510 3.05425 0.96537 -1.09097 -1.02586 -3.11474 1.11211 0.98720 -1.10168 3.12517 1.13656 -3.08048 -1.02532 -0.88406 1.18208 -3.04595 3.12159 -1.09545 0.95971 2.18272 -1.00675 -2.14466 0.94905 0.17199 -3.01748 3.09041 1.00743 -1.08810 1.03829 -1.04469 -3.14023 -1.20755 2.99266 0.89712 0.93847 3.01711 -1.13837 3.07729 -1.12725 1.00045 -1.01937 1.05927 -3.09621 0.90996 -2.24146 -1.18263 1.94914 3.04656 -0.10486 1.14584 -3.05466 -0.97523 -3.06905 -0.98637 1.09307 -0.94824 1.13444 -3.06931 2.22659 -0.98243 0.10944 -3.09959 -1.95993 1.11423 0.93548 -1.18420 3.06527 3.05584 0.93616 -1.09756 -1.17826 2.98525 0.95153 2.07587 -1.01819 -2.14149 1.04763 -0.04294 -3.13701 0.67090 -1.40597 2.83520 2.78801 0.71114 -1.33087 -1.46394 2.74237 0.70035 -0.95716 1.14896 -3.08439 2.19426 -1.98281 0.06702 0.04432 -3.11009 -3.10768 0.02110 -0.31799 2.91861 1.80242 -1.24416 -2.52513 0.71147 -0.05098 3.08932 -3.12216 0.01815 -3.12121 0.02341 0.03261 -3.10595 3.12404 -0.02060 -0.01633 3.12223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000030 0.008099 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.407583e-06 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 2 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 22 22 23 23 8 9 21 13 21 24 7 8 11 25 9 14 26 10 13 12 17 15 18 20 16 27 28 13 29 30 19 31 32 16 22 33 34 35 36 37 38 39 40 21 41 42 23 43 24 44 24 45 1.4939 1.5087 1.4085 1.2557 1.2452 1.2749 1.5621 1.5645 1.55 1.1098 1.5528 1.5442 1.1103 1.5732 1.5597 1.5512 1.542 1.5332 1.5763 1.5232 1.5491 1.1044 1.1062 1.5177 1.1048 1.1014 1.5458 1.1035 1.1063 1.5137 1.3659 1.11 1.1042 1.1028 1.1048 1.103 1.1005 1.1031 1.104 1.5318 1.1087 1.1037 1.3611 1.0956 1.4799 1.0972 1.4819 1.096 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 9 7 7 7 8 8 11 6 6 6 9 9 14 1 1 1 6 6 10 2 2 2 7 7 12 8 8 8 15 15 18 6 6 6 16 16 27 9 9 9 13 13 29 3 3 8 7 7 7 19 19 31 10 10 16 11 11 11 15 15 33 9 9 9 35 35 36 10 10 10 38 38 39 14 14 14 21 21 41 10 10 23 2 2 4 15 15 24 20 20 24 5 5 22 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 21 8 11 25 11 25 25 9 14 26 14 26 26 6 10 13 10 13 13 7 12 17 12 17 17 15 18 20 18 20 20 16 27 28 27 28 28 13 29 30 29 30 30 8 12 12 19 31 32 31 32 32 16 22 22 15 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 42 41 42 42 23 43 43 4 19 19 24 44 44 24 45 45 22 23 23 121.339 110.5107 111.3575 108.8875 110.154 107.2674 108.5452 111.6649 114.3781 106.6693 109.5441 106.3543 107.8055 105.3536 105.7817 103.1914 114.9111 110.1093 116.0917 110.1694 103.7712 106.2722 109.383 115.5896 110.9636 108.3649 110.5755 110.3383 108.1629 112.7255 106.6551 112.6086 109.4538 108.8127 108.7638 109.3695 107.7139 108.7341 108.2879 110.9035 109.8883 109.6074 109.3995 123.1494 122.4914 114.2962 110.1105 110.8837 110.3673 108.1873 110.6881 106.5283 116.0515 121.9831 121.9628 111.1534 108.8252 109.8082 110.1337 110.063 106.7501 109.0204 112.0289 111.8477 107.7047 107.6943 108.3703 110.5119 108.5407 112.0064 108.8725 108.8335 107.9965 117.1943 109.4833 111.8585 104.7319 106.9552 105.8228 123.689 115.7785 120.4193 118.14 118.8328 122.8318 123.2202 120.8802 115.896 121.9066 121.5769 116.5164 121.8229 122.0243 116.1517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 21 21 21 9 9 8 8 8 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 8 8 8 25 25 25 6 6 6 14 14 14 26 26 26 6 6 6 9 9 9 26 26 26 1 1 1 6 6 6 13 13 13 1 1 6 6 10 10 2 2 2 7 7 7 17 17 17 2 2 2 7 7 7 12 12 12 8 8 18 18 20 20 8 8 8 15 15 15 20 20 20 8 8 15 15 18 18 6 6 6 27 27 27 28 28 28 9 9 29 29 30 30 7 7 7 31 31 31 32 32 32 10 10 10 22 22 22 10 10 16 16 14 14 41 41 42 42 10 10 43 43 15 15 44 44 20 20 45 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 9 9 9 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 22 22 22 22 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 7 12 17 4 19 9 14 26 9 14 26 9 14 26 1 10 13 1 10 13 1 10 13 16 27 28 16 27 28 16 27 28 2 12 17 2 12 17 2 12 17 19 31 32 19 31 32 19 31 32 15 18 20 15 18 20 15 18 20 3 12 3 12 3 12 13 29 30 13 29 30 13 29 30 35 36 37 35 36 37 35 36 37 16 22 16 22 16 22 38 39 40 38 39 40 38 39 40 23 43 23 43 23 43 15 33 34 15 33 34 15 33 34 3 8 3 8 3 8 21 41 42 21 41 42 21 41 42 11 33 34 11 33 34 24 44 24 44 2 4 2 4 2 4 24 45 24 45 5 23 5 23 5 22 5 -39.2508 -156.2549 86.6624 -166.2746 18.6601 55.7852 -179.1007 -60.0138 178.5557 -56.3301 62.7568 -61.7924 63.3217 -177.5914 59.6696 175.6772 -50.9734 -63.8001 52.2075 -174.4431 178.2388 -65.7537 67.5958 -175.296 63.5975 -53.8689 -52.3209 -173.4274 69.1062 64.8493 -56.2572 -173.7236 -173.4293 -59.972 66.1145 58.8149 172.2722 -61.6413 -57.438 56.0193 -177.8942 175.0128 55.3125 -62.4912 -58.7621 -178.4624 63.7339 56.5681 -63.1322 179.0641 65.1093 -176.5022 -58.7507 -50.6525 67.736 -174.5125 178.8413 -62.7702 54.9813 125.1713 -57.652 -122.7783 54.3985 9.9682 -172.855 177.0841 57.7166 -62.3291 59.5317 -59.8358 -179.8815 -69.1597 171.4728 51.4271 53.9135 173.0235 -65.0716 176.4635 -64.4265 57.4783 -58.2587 60.8514 -177.2438 52.1205 -128.4638 -67.7889 111.6268 174.5377 -6.0467 65.6198 -175.0567 -55.9112 -175.8687 -56.5452 62.6003 -54.3671 64.9564 -175.8981 127.6062 -56.2573 6.3043 -177.5591 -112.254 63.8825 53.5964 -67.8604 175.625 175.0961 53.6393 -62.8754 -67.5133 171.0298 54.5152 118.8038 -58.3938 -122.8334 59.969 -2.5795 -179.7771 38.2371 -80.7782 162.2499 159.561 40.5457 -76.4262 -84.0697 156.915 39.9431 -54.8246 65.8641 -176.7049 125.7597 -113.5517 3.8793 2.5158 -178.2043 -178.103 1.1769 -17.8762 167.303 103.6459 -71.1749 -144.3355 40.8436 -2.888 177.0151 -178.8534 1.0497 -178.9366 1.4309 1.7504 -177.8821 179.0946 -1.2737 -0.8132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 311.1993031999998 AuxInfo=1/0/N:18,17,16,11,14,19,23,20,22,12,15,24,7,6,13,21,10,9,8,1,5,3,4,2/CRV:7.3,8.3,9.3,11.3,12.3,15.3,16.3,21.1,22.1,23.1/rA:45FOO1O1O1CCCCCCCC3CC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8;s6;s9;s3s8s12;s7;s10;s11s15;s9;s10;s14;s10;s2s4s19;s15;s20;s5s22s23;s6;s7;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.481243 0.000000 3.222870 4.636572 0.000000 6.314551 2.181903 6.816565 0.000000 5.097209 9.509342 6.468181 11.358691 0.000000 2.387696 3.808670 3.546648 5.558478 6.320903 0.000000 2.921847 2.447575 4.085123 4.035758 7.579737 1.543517 0.000000 1.372192 4.273536 2.430624 6.273657 5.366065 1.556489 2.553632 0.000000 3.524723 1.461527 3.480778 3.531816 8.342559 2.536578 1.547864 2.995046 0.000000 2.357978 5.795130 2.877226 7.805309 4.184452 2.593341 3.957483 1.567578 4.444824 0.000000 2.905240 4.989604 4.853357 6.427412 5.865367 1.538133 2.544196 2.539846 3.909407 3.006813 0.000000 2.946248 2.345522 2.377028 4.500727 7.691048 2.992082 2.531308 2.591127 1.535379 3.985004 4.418170 0.000000 2.319686 3.705844 1.205656 5.872044 6.422004 2.555210 2.936324 1.560004 2.503267 2.623995 3.917273 1.505510 0.000000 4.338986 2.897775 5.469286 3.713558 8.695534 2.582768 1.534996 3.947175 2.498984 5.175105 3.035819 3.865999 4.383869 0.000000 2.886860 6.570779 4.377470 8.379312 3.577130 2.936497 4.372716 2.516612 5.284342 1.528454 2.499950 5.106550 3.938009 5.327596 0.000000 3.472448 6.306503 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5.316203 3.651796 5.132492 4.796897 3.082125 2.510233 1.785136 0.000000 2.514640 2.588376 3.160626 4.646107 7.430129 3.366670 2.743307 2.837198 2.168506 4.269466 4.535442 1.104801 2.159821 4.118832 5.191432 5.530912 3.487355 5.192208 4.366342 4.551459 3.775267 6.088192 5.565388 6.334125 4.045286 2.422702 5.239991 4.378418 0.000000 3.861311 2.666594 2.562378 4.818566 8.419135 4.024908 3.502591 3.527515 2.199667 4.804963 5.486684 1.101396 2.153689 4.714902 6.032451 6.368107 2.741140 5.233138 4.961341 5.054669 4.073691 7.063544 6.263805 7.253441 4.253711 3.701467 6.088642 5.643007 1.800556 0.000000 4.491345 3.949052 6.141362 4.581497 8.531416 2.843658 2.194806 4.287144 3.501136 5.380076 2.702323 4.713289 5.031039 1.103484 5.203337 4.164664 4.119707 5.911005 2.161453 6.690534 3.513019 6.296578 7.561600 7.464945 3.213935 2.525946 2.116061 2.830139 4.810954 5.631814 0.000000 4.974442 3.368249 5.543063 4.173215 9.228546 2.891823 2.190361 4.323014 2.805373 5.470351 3.466425 4.263598 4.629073 1.106302 5.689745 4.762012 2.778214 5.608688 2.195810 6.797005 3.096420 6.966359 7.888528 8.046568 2.721368 3.087506 2.986836 3.986779 4.733133 4.962151 1.770927 0.000000 4.278837 6.732740 5.234453 8.373072 5.549844 2.878111 4.322631 3.409743 5.379073 2.899981 2.177445 5.702666 4.721396 4.769591 2.163355 1.109950 5.558002 2.839959 6.291806 4.313404 7.134290 3.201933 4.905967 4.513374 2.702694 4.799860 2.452222 3.087104 6.062194 6.624450 4.457313 4.721346 0.000000 4.222434 7.246111 6.212309 8.718053 4.906687 3.526576 4.748141 3.965638 6.069044 3.522680 2.185894 6.326475 5.496613 5.153700 2.158116 1.104187 6.623212 4.109346 6.531173 4.698351 7.513030 2.619479 4.913650 4.097663 3.857289 4.849110 2.524617 2.480790 6.383550 7.362877 4.557567 5.426517 1.776976 0.000000 5.315439 2.609048 3.757786 4.272911 9.841243 4.186067 3.546693 4.481070 2.168476 5.704313 5.661148 2.762248 3.460514 4.058586 6.784645 6.639673 1.102822 5.599317 4.321953 6.447432 3.558393 8.054394 7.777795 8.585668 3.878324 4.309550 5.856415 6.146927 3.722616 2.497590 5.122215 3.765530 6.559144 7.650051 0.000000 4.553395 3.427893 3.059892 5.291519 8.598603 2.944143 2.945063 3.367389 2.208186 4.345488 4.377077 2.829970 2.756631 3.575786 5.345906 5.128945 1.104775 4.021274 4.458428 5.322674 4.272357 6.669077 6.653121 7.324230 2.323602 3.923239 4.592074 5.085474 3.860838 3.080749 4.443158 3.138210 4.902303 6.169188 1.782634 0.000000 5.377020 2.745354 4.643976 3.964366 9.853903 3.594743 2.889419 4.492799 2.204555 5.703892 4.809806 3.520793 4.057768 2.778885 6.445174 5.911278 1.102978 5.575845 3.241695 6.791440 3.068622 7.782356 8.069754 8.596967 3.158809 3.867454 4.695845 5.395042 4.341302 3.765456 3.785627 2.169663 5.750147 6.813551 1.781064 1.790293 0.000000 4.193468 6.306431 2.358105 8.483486 5.846668 3.679368 4.892929 2.881478 4.840669 2.216231 4.547493 4.346239 2.899760 6.028970 3.483250 4.144245 4.666896 1.100533 7.289886 2.681816 7.343972 4.435516 3.852435 4.659571 3.273822 5.460877 5.271119 5.266368 5.045012 4.747305 6.420162 5.881939 3.860451 5.165156 5.143628 3.711401 5.429370 0.000000 4.634487 7.531961 3.958639 9.619301 4.783615 4.171280 5.657888 3.533125 6.037891 2.192597 4.428071 5.674784 4.209859 6.661017 2.705597 3.442429 6.013934 1.103120 8.074156 2.741898 8.412335 3.364292 3.401511 3.715870 3.859928 6.126816 5.134765 5.146863 6.189318 6.272002 6.766351 6.559281 3.072340 4.236191 6.670910 5.072169 6.621691 1.792604 0.000000 4.208224 6.219321 3.548603 8.180257 5.956842 2.877890 4.306854 2.827266 4.716757 2.237792 3.360103 4.747332 3.503177 5.115797 2.808574 2.839793 4.524350 1.103986 6.561538 3.470579 6.969823 3.989943 4.480341 4.760823 2.252482 4.998601 3.862631 4.298437 5.408168 5.407045 5.291674 4.872629 2.252807 3.837294 5.306835 3.582627 4.982367 1.792872 1.785547 0.000000 5.139506 3.083993 6.855254 2.777483 9.803120 4.333616 2.948673 5.375869 3.604911 6.783012 4.586058 4.739235 5.673011 2.182129 6.849002 6.132850 4.567695 7.538769 1.108657 7.808429 2.106911 7.841789 8.686062 8.776906 4.904260 2.708105 4.337795 4.298009 4.524521 5.453262 2.373531 3.077841 6.602059 6.544101 5.227811 5.339798 4.289374 7.840012 8.504058 7.110611 0.000000 6.214890 3.342040 7.230968 2.632971 10.863659 4.794350 3.488543 6.050886 3.843861 7.417276 5.201035 5.289656 6.191461 2.208631 7.579454 6.691884 4.205745 7.836321 1.103732 8.588192 2.133203 8.727749 9.608797 9.754275 4.982892 3.785704 4.705227 5.262851 5.417852 5.843415 2.634295 2.450668 6.886039 7.178274 4.821805 5.017452 3.534909 8.061101 8.822760 7.217899 1.764833 0.000000 3.257326 6.464235 2.373141 8.706692 4.544747 4.339836 5.298234 2.831441 5.233925 2.229786 5.094493 4.115005 2.766586 6.759255 3.532585 4.795524 5.704410 2.819890 7.777709 1.095610 7.644292 3.954013 2.136131 3.483769 4.589103 5.364612 6.115552 5.312789 4.316223 4.509648 7.118050 7.012540 5.088116 5.662140 6.047039 5.108344 6.666909 2.562264 3.202637 3.826333 8.045127 8.755316 0.000000 4.427809 8.479621 6.473702 10.188679 2.633292 4.894041 6.171622 4.530045 7.279074 3.541141 3.945093 7.030733 5.977735 6.985916 2.146614 2.751863 7.990630 4.415168 8.260187 3.954226 8.999817 1.097230 3.491632 2.193699 5.370240 6.029812 4.679526 3.873042 6.919569 7.994467 6.534168 7.388528 3.445643 2.385674 8.880883 7.463826 8.443863 5.399580 4.172894 4.716448 8.163273 9.072188 5.049720 0.000000 4.405473 8.467682 4.849022 10.600455 2.649199 5.980372 7.042180 4.562240 7.316961 3.545382 6.177501 6.226456 5.014937 8.451196 3.982238 5.494641 7.997535 4.383586 9.491756 2.148548 9.532904 3.494872 1.096040 2.201707 6.415065 6.853751 7.251245 6.137704 6.107752 6.733014 8.556030 8.852962 5.987610 5.980212 8.435232 7.431693 8.895589 4.542342 4.212565 5.418751 9.538160 10.508016 2.489852 4.375978 0.000000 0.5659780 0.1462353 0.1343889 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= 271 272 272 272 272 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 88977 LenC2= 15425 LenP2D= 49647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.06D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1135.40271134500 -1134.79300460661 0.609706738389 -1133.28159651171 1.511408094897 -1135.72772352037 -2.446127008660 -1135.86883581168 -0.141112291304 -1135.88871661844 -0.019880806764 -1135.90044001299 -0.011723394548 -1135.90164805283 -0.001208039839 -1135.90176099035 -0.000112937517 -1135.90178444396 -0.000023453613 -1135.90182062010 -0.000036176137 -1135.90184245411 -0.000021834012 -1135.90184620407 -0.000003749963 -1135.90176188918 0.000084314889 -1135.90176264190 -0.000000752720 -1135.90176246318 0.000000178720 -1135.90176270691 -0.000000243731 -1135.90176272146 -0.000000014545 -1135.90176272215 -0.000000000691 -1135.90176272228 -0.000000000134 -1135.90176272239 -0.000000000103 -1135.90176272233 0.000000000054 -1135.90176272 22 1.131827472321e+03 -7.134416394910e+03 2.626082913476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.71598916e-01 1.25422766e+00 1.91243502e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 9 8 8 8 8 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 0.002287279 0.016491196 -0.067113023 0.001292807 -0.009729520 -0.004870080 0.031656053 -0.064786431 0.028130431 -0.063947940 -0.000780810 -0.025588409 0.078807067 0.018512675 -0.030297508 -0.002317800 0.002214886 0.005207728 0.000527990 -0.001208133 -0.001512288 -0.004065717 -0.009545105 0.058487013 0.008204510 0.001787061 -0.006795633 0.006177384 -0.000518314 -0.004858439 -0.004586254 0.006713142 0.000384072 -0.008007121 -0.011989665 -0.010159577 -0.028435119 0.050132584 -0.020456435 0.007530171 0.009413057 0.005626267 -0.017591137 -0.001359575 0.007624666 0.005467858 0.011999164 0.005214310 -0.001767181 -0.004850699 0.008773113 0.001081110 -0.009959425 0.013028214 -0.004658931 0.018113797 0.002011259 -0.023190250 -0.009137615 0.007017822 0.029779155 0.003233119 0.013735185 0.020755597 -0.000145076 -0.010626882 0.022164624 0.006583923 -0.009762379 -0.071969489 -0.018104961 0.026857766 0.000003294 0.001945932 -0.006908475 0.000509807 -0.003464391 0.006740701 0.001940687 -0.002410403 0.001249838 0.000503254 -0.003216494 0.000522725 0.001987608 0.006985835 0.004419144 0.004933693 0.004694604 0.004004550 -0.003054378 -0.002648222 -0.000877823 0.001561887 0.000659360 -0.002299367 -0.003562618 -0.000885045 -0.000303468 0.000615199 -0.004117405 -0.001022167 0.000741607 -0.001537494 -0.002975355 0.005481322 -0.001053553 0.003251116 -0.001475522 0.002736899 0.001879501 -0.000346560 0.000361662 -0.000855239 0.003520670 0.002207407 -0.000447019 -0.003583778 0.004358749 0.003998264 -0.000093468 -0.005228767 0.002214659 0.001393165 -0.004125886 -0.003916860 0.002870852 0.000631997 0.000045018 -0.000369485 0.004771862 0.001746222 0.001228101 -0.003745918 -0.000523159 0.078807067 0.017676338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1135.93040466733 -1135.93049772649 -0.000093059155 -1135.93049585937 0.000001867117 -1135.93049878403 -0.000002924659 -1135.93066951472 -0.000170730689 -1135.93066892122 0.000000593498 -1135.93066987801 -0.000000956790 -1135.93067043547 -0.000000557463 -1135.93067053681 -0.000000101342 -1135.93067054309 -0.000000006279 -1135.93067054396 -0.000000000870 -1135.93067054408 -0.000000000121 -1135.93067054399 0.000000000096 -1135.93067054 13 1.130465772442e+03 -7.077557621748e+03 2.598501795685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.275287 -18.812222 -18.800382 -18.765255 -18.744083 -10.040517 -10.029388 -10.025066 -10.006132 -9.981904 -9.964586 -9.956383 -9.946095 -9.945985 -9.938015 -9.934673 -9.931623 -9.930901 -9.930684 -9.929019 -9.918637 -9.916917 -9.916712 -9.916446 -1.093250 -1.011123 -0.997108 -0.943367 -0.934223 -0.822452 -0.798089 -0.757672 -0.749743 -0.733913 -0.706524 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13100 0.86128 1.02358 0.92871 1.41253 1.39443 1.09783 0.49764 0.49013 0.36569 1.13242 0.85922 0.95045 0.91313 1.04336 1.17086 1.19471 0.23105 0.33344 0.40923 1.13254 0.85910 0.97721 0.87665 1.23982 1.13150 0.99424 0.37661 0.26545 0.32410 1.13255 0.85912 0.97943 0.85580 1.05336 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0.22308 1.17420 0.81425 0.72275 0.71239 0.92655 0.93363 0.86745 0.21929 0.23818 0.14540 1.17424 0.81423 0.72122 0.74043 0.93895 0.94504 0.82107 0.23651 0.23705 0.12853 1.17424 0.81420 0.72536 0.64352 0.90385 0.86692 0.91717 0.14467 0.13376 0.20576 1.17446 0.81387 0.75797 0.51633 0.88270 0.92721 0.76455 0.04659 0.13570 0.13167 1.17466 0.81398 0.80404 0.26805 0.82963 0.84911 0.74794 0.03299 0.14334 0.15069 1.17439 0.81390 0.74907 0.62404 0.88916 0.92652 0.80188 0.19414 0.23689 0.22721 1.17442 0.81397 0.75425 0.57982 0.89746 0.90786 0.80155 0.13348 0.11737 0.21386 1.17458 0.81391 0.79115 0.35398 0.82783 0.92189 0.73891 0.07304 -0.01975 0.13952 0.51383 0.23213 0.51097 0.21576 0.51588 0.26108 0.51101 0.24262 0.50232 0.20908 0.50675 0.21932 0.51560 0.24485 0.51483 0.26031 0.51078 0.26729 0.51307 0.23680 0.50652 0.23424 0.51104 0.25714 0.51146 0.25604 0.50634 0.21636 0.50841 0.24108 0.51354 0.27368 0.50518 0.23873 0.50740 0.23351 0.51200 0.21102 0.51065 0.22610 0.50973 0.23438 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 F O O O O 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 -0.202827 -0.237888 -0.177229 -0.210344 -0.243446 -0.221629 -0.110188 0.188617 0.311971 -0.023234 -0.442745 -0.620961 0.137219 -0.515351 0.616081 -0.666619 -0.754077 -0.757289 -0.529439 -0.151046 0.185569 -0.637201 -0.394040 0.184942 0.254036 0.273264 0.223047 0.246362 0.288601 0.273930 0.239554 0.224864 0.221936 0.250128 0.259242 0.231814 0.232491 0.277298 0.250510 0.212771 0.256081 0.259089 0.276987 0.263253 0.255895 0.00000 -8.03607359e-01 1.25941671e+00 2.15216100e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0426 3.2011 5.4702 6.6590 -204.3269 -134.6164 -142.2667 -11.9148 -0.3393 3.8405 -43.9236 25.7870 18.1366 -11.9148 -0.3393 3.8405 5.3426 26.5555 -8.5927 0.4692 -4.1629 134.3088 -6.3621 -3.1493 -17.2196 19.5405 -10991.3608 -1727.5598 -901.7459 -323.4934 -68.8601 36.8777 29.9291 4.6793 -2.8557 -1493.4950 -1635.1851 -435.5267 38.5669 -15.4995 -16.7434 0 -1135.9306705 7.189E-9 7.439E-5 -32.6561016,19.171968,13.4841336,-8.8583439,-0.2522659,2.8553167 C01 [X(C19H21F1O4)] -0.8036074 1.2594167 2.152161 @ 0.000023520 0.000036697 -0.000071956 -0.000033573 0.000005311 -0.000069559 0.000040487 -0.000002395 -0.000045211 0.000140614 0.000014822 -0.000024090 0.000300788 0.000069004 -0.000112082 0.000086574 0.000013375 0.000029206 -0.000160807 -0.000044828 -0.000034578 -0.000020690 -0.000142022 0.000080361 0.000188330 0.000031638 -0.000074814 0.000027357 0.000021530 -0.000115930 -0.000063895 -0.000016062 -0.000039510 -0.000017959 0.000049466 0.000040163 -0.000001225 0.000130038 0.000080450 0.000023500 -0.000051342 0.000015405 -0.000048729 -0.000017499 0.000040621 0.000094916 -0.000049194 -0.000002943 -0.000037153 0.000038464 0.000078772 0.000036180 0.000028584 0.000069414 -0.000014919 -0.000076481 -0.000127196 -0.000056845 0.000035307 0.000051273 -0.000159159 -0.000037604 0.000234390 0.000114137 0.000022154 -0.000029886 0.000128423 0.000039871 -0.000003083 -0.000493217 -0.000069892 0.000068964 -0.000012956 0.000014934 0.000015814 0.000000809 0.000021636 -0.000003061 -0.000038366 0.000003215 0.000005767 -0.000002303 0.000009074 0.000005324 0.000003040 -0.000044629 -0.000017770 0.000014700 -0.000021576 -0.000006625 0.000042579 -0.000008605 -0.000002763 -0.000016532 -0.000001901 0.000019483 -0.000028307 0.000007176 -0.000015759 -0.000011144 0.000016960 0.000001393 -0.000003379 -0.000003791 -0.000018737 -0.000017609 -0.000025774 -0.000015629 0.000024198 0.000017196 0.000004770 -0.000006265 0.000003380 -0.000013543 -0.000009521 0.000015818 -0.000005956 -0.000006828 0.000000257 -0.000006744 0.000010493 0.000015305 0.000004272 -0.000000474 -0.000021602 -0.000007647 -0.000008976 -0.000013633 -0.000007191 -0.000012652 -0.000011919 0.000008694 -0.000017161 -0.000000462 0.000017724 311.1993031999998 AuxInfo=1/0/N:18,17,16,11,14,19,23,20,22,12,15,24,7,6,13,21,10,9,8,1,5,3,4,2/CRV:7.3,8.3,9.3,11.3,12.3,15.3,16.3,21.1,22.1,23.1/rA:45FOO1O1O1CCCCCCCC3CC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8;s6;s9;s3s8s12;s7;s10;s11s15;s9;s10;s14;s10;s2s4s19;s15;s20;s5s22s23;s6;s7;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000253326 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21FO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.1993031999998 0 1 AuxInfo=1/0/N:18,17,16,11,14,19,23,20,22,12,15,24,7,6,13,21,10,9,8,1,5,3,4,2/CRV:7.3,8.3,9.3,11.3,12.3,15.3,16.3,21.1,22.1,23.1/rA:45FOO1O1O1CCCCCCCC3CC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8;s6;s9;s3s8s12;s7;s10;s11s15;s9;s10;s14;s10;s2s4s19;s15;s20;s5s22s23;s6;s7;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27916.inp" -scrdir="/scratch/" chk=000253326-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253326 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 19 16 16 16 16 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000486 0.000075 0.015789 0.004956 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.253444e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2212.6594090366 282 660 282 88 88 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 45 45 45 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 0 311.1993031999998 AuxInfo=1/0/N:18,17,16,11,14,19,23,20,22,12,15,24,7,6,13,21,10,9,8,1,5,3,4,2/CRV:7.3,8.3,9.3,11.3,12.3,15.3,16.3,21.1,22.1,23.1/rA:45FOO1O1O1CCCCCCCC3CC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8;s6;s9;s3s8s12;s7;s10;s11s15;s9;s10;s14;s10;s2s4s19;s15;s20;s5s22s23;s6;s7;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.469190 0.000000 3.417109 4.689983 0.000000 6.395303 2.277850 6.961801 0.000000 5.112579 9.546749 6.670265 11.469928 0.000000 2.432473 3.901160 3.562075 5.705910 6.417378 0.000000 2.893805 2.510556 4.093293 4.164631 7.618439 1.562135 0.000000 1.493874 4.352025 2.480257 6.440814 5.433591 1.564489 2.569148 0.000000 3.486739 1.508653 3.466689 3.653137 8.378839 2.577339 1.552849 3.008868 0.000000 2.446456 5.905016 2.968051 7.994339 4.264262 2.645031 4.004741 1.573243 4.510359 0.000000 2.926068 5.076876 4.893844 6.565015 5.948712 1.549963 2.570257 2.553622 3.952336 3.038540 0.000000 2.872638 2.407591 2.434715 4.668270 7.647428 3.019180 2.533082 2.585375 1.551221 4.007546 4.428196 0.000000 2.393296 3.764166 1.255741 6.026951 6.488451 2.560921 2.932492 1.559729 2.494393 2.658249 3.930227 1.517702 0.000000 4.310754 2.948746 5.473576 3.778761 8.765871 2.610797 1.544222 3.974524 2.529888 5.250506 3.074165 3.893284 4.393869 0.000000 2.913319 6.655709 4.465621 8.533417 3.656085 2.980822 4.404304 2.519061 5.334136 1.533180 2.526555 5.098129 3.959204 5.392446 0.000000 3.496684 6.426513 5.149145 8.059699 4.928441 2.578389 3.959356 2.973407 5.153241 2.584688 1.549078 5.364563 4.464960 4.550646 1.513748 0.000000 4.654545 2.440768 3.600026 4.212219 9.156872 3.197170 2.618668 3.747991 1.541966 4.991324 4.622323 2.548627 3.062106 3.100308 5.922431 5.638994 0.000000 3.859827 6.439785 3.046999 8.538758 5.195656 3.219852 4.643708 2.589007 4.943240 1.576315 3.759832 4.619092 3.187859 5.699377 2.518358 3.128170 4.931835 0.000000 5.161532 2.531991 6.343547 2.442321 9.916828 3.955692 2.532881 5.096700 2.963151 6.519288 4.460227 4.322573 5.244262 1.545769 6.734933 5.987937 3.650627 7.070140 0.000000 2.875928 6.643193 3.037909 8.816945 3.644166 3.964123 5.102472 2.541834 5.361123 1.523180 4.411768 4.442988 3.079342 6.495573 2.544613 3.923178 5.929177 2.486191 7.616884 0.000000 5.300072 1.408484 5.963698 1.245181 10.336813 4.464022 2.926725 5.260661 2.543659 6.798575 5.346475 3.721522 4.965290 2.626751 7.312871 6.827534 3.252259 7.340874 1.531753 7.692177 0.000000 3.641382 7.789187 5.432872 9.640148 2.409394 4.266650 5.590031 3.646772 6.538107 2.536671 3.633628 6.150368 5.011536 6.583067 1.365886 2.519153 7.228044 3.523669 7.858040 2.858894 8.445683 0.000000 3.622841 7.781800 4.357196 9.891316 2.413506 5.000905 6.153257 3.671249 6.563613 2.544134 5.117811 5.631039 4.365223 7.506179 2.887594 4.399640 7.235830 3.508747 8.619991 1.361101 8.774989 2.513793 0.000000 4.019160 8.382820 5.475009 10.353774 1.274909 5.204361 6.444235 4.190068 7.164762 2.989903 4.868115 6.467328 5.265858 7.625743 2.504106 3.902380 7.895209 3.993237 8.809511 2.486090 9.200435 1.479887 1.481875 0.000000 3.389927 4.238551 3.540276 6.023970 6.934728 1.109760 2.189567 2.170234 2.824184 2.907426 2.174423 3.420186 2.826789 2.881314 3.373431 2.848739 2.860399 2.891781 4.310480 4.305212 4.798260 4.735606 5.435265 5.693920 0.000000 2.468122 2.684725 4.475131 4.186548 7.348202 2.160540 1.110257 2.760341 2.148236 4.210179 2.790659 2.683166 3.225959 2.160052 4.484343 4.193471 3.526836 5.165533 2.714195 5.118136 3.048231 5.489951 6.018278 6.256316 3.079332 0.000000 3.943067 5.270257 5.692488 6.463393 6.893805 2.182257 2.834999 3.509428 4.272460 4.029090 1.104386 5.065960 4.735041 2.742551 3.468944 2.172537 4.765415 4.492612 4.160915 5.461546 5.281494 4.533374 6.179991 5.857504 2.475977 3.208678 0.000000 2.623050 5.108539 5.308080 6.475914 5.773605 2.175273 2.746830 2.852730 4.194678 3.455936 1.106179 4.543593 4.230080 3.306522 2.831540 2.181721 5.163209 4.509037 4.436674 4.594123 5.316203 3.651796 5.132491 4.796897 3.082125 2.510233 1.785136 0.000000 2.514640 2.588375 3.160625 4.646107 7.430129 3.366671 2.743307 2.837198 2.168506 4.269466 4.535443 1.104800 2.159821 4.118833 5.191433 5.530913 3.487356 5.192208 4.366342 4.551459 3.775267 6.088192 5.565388 6.334125 4.045286 2.422702 5.239992 4.378418 0.000000 3.861312 2.666593 2.562378 4.818565 8.419135 4.024908 3.502591 3.527515 2.199667 4.804963 5.486684 1.101397 2.153689 4.714901 6.032452 6.368107 2.741140 5.233138 4.961340 5.054669 4.073691 7.063544 6.263805 7.253441 4.253711 3.701467 6.088641 5.643007 1.800555 0.000000 4.491344 3.949051 6.141361 4.581497 8.531416 2.843658 2.194805 4.287143 3.501135 5.380075 2.702323 4.713288 5.031039 1.103484 5.203337 4.164664 4.119707 5.911005 2.161453 6.690534 3.513019 6.296578 7.561599 7.464945 3.213936 2.525946 2.116061 2.830139 4.810954 5.631813 0.000000 4.974443 3.368250 5.543064 4.173215 9.228547 2.891824 2.190361 4.323015 2.805374 5.470351 3.466425 4.263599 4.629073 1.106302 5.689745 4.762012 2.778214 5.608688 2.195810 6.797006 3.096420 6.966360 7.888528 8.046569 2.721369 3.087506 2.986836 3.986779 4.733134 4.962152 1.770927 0.000000 4.278837 6.732740 5.234453 8.373071 5.549845 2.878111 4.322631 3.409744 5.379073 2.899982 2.177445 5.702666 4.721397 4.769591 2.163355 1.109951 5.558002 2.839960 6.291806 4.313405 7.134290 3.201934 4.905967 4.513375 2.702694 4.799860 2.452222 3.087104 6.062195 6.624451 4.457313 4.721346 0.000000 4.222434 7.246111 6.212308 8.718053 4.906687 3.526575 4.748141 3.965637 6.069045 3.522680 2.185895 6.326474 5.496613 5.153700 2.158116 1.104187 6.623212 4.109346 6.531174 4.698351 7.513030 2.619479 4.913650 4.097663 3.857290 4.849110 2.524618 2.480791 6.383551 7.362877 4.557568 5.426518 1.776976 0.000000 5.315439 2.609048 3.757785 4.272911 9.841242 4.186067 3.546692 4.481069 2.168475 5.704312 5.661147 2.762248 3.460513 4.058585 6.784645 6.639673 1.102821 5.599316 4.321953 6.447432 3.558393 8.054393 7.777794 8.585667 3.878323 4.309549 5.856415 6.146926 3.722616 2.497589 5.122215 3.765530 6.559144 7.650050 0.000000 4.553395 3.427892 3.059892 5.291518 8.598603 2.944143 2.945063 3.367390 2.208186 4.345488 4.377077 2.829970 2.756632 3.575785 5.345906 5.128945 1.104775 4.021274 4.458428 5.322675 4.272356 6.669077 6.653121 7.324231 2.323601 3.923238 4.592074 5.085474 3.860838 3.080749 4.443158 3.138210 4.902303 6.169188 1.782633 0.000000 5.377020 2.745354 4.643976 3.964365 9.853903 3.594744 2.889419 4.492799 2.204554 5.703892 4.809806 3.520793 4.057768 2.778885 6.445175 5.911278 1.102977 5.575845 3.241695 6.791441 3.068622 7.782357 8.069754 8.596967 3.158810 3.867454 4.695845 5.395043 4.341302 3.765455 3.785627 2.169663 5.750147 6.813551 1.781063 1.790293 0.000000 4.193468 6.306431 2.358105 8.483486 5.846668 3.679368 4.892929 2.881479 4.840669 2.216232 4.547493 4.346239 2.899761 6.028970 3.483250 4.144246 4.666897 1.100532 7.289887 2.681816 7.343972 4.435516 3.852435 4.659571 3.273822 5.460877 5.271119 5.266368 5.045012 4.747305 6.420162 5.881939 3.860452 5.165156 5.143628 3.711401 5.429370 0.000000 4.634487 7.531961 3.958640 9.619301 4.783615 4.171280 5.657888 3.533126 6.037891 2.192597 4.428071 5.674784 4.209860 6.661017 2.705597 3.442429 6.013935 1.103121 8.074156 2.741899 8.412335 3.364292 3.401512 3.715870 3.859927 6.126815 5.134764 5.146863 6.189318 6.272002 6.766351 6.559281 3.072341 4.236191 6.670909 5.072169 6.621691 1.792604 0.000000 4.208224 6.219321 3.548602 8.180256 5.956843 2.877890 4.306853 2.827266 4.716757 2.237793 3.360103 4.747332 3.503177 5.115796 2.808575 2.839794 4.524350 1.103986 6.561538 3.470580 6.969822 3.989944 4.480341 4.760824 2.252482 4.998600 3.862630 4.298437 5.408168 5.407045 5.291674 4.872629 2.252808 3.837294 5.306834 3.582627 4.982367 1.792872 1.785547 0.000000 5.139506 3.083994 6.855254 2.777483 9.803120 4.333616 2.948673 5.375868 3.604912 6.783011 4.586058 4.739235 5.673011 2.182130 6.849002 6.132850 4.567694 7.538769 1.108657 7.808429 2.106911 7.841789 8.686062 8.776907 4.904260 2.708106 4.337795 4.298009 4.524521 5.453262 2.373530 3.077841 6.602058 6.544101 5.227812 5.339797 4.289375 7.840012 8.504058 7.110611 0.000000 6.214890 3.342040 7.230968 2.632971 10.863658 4.794350 3.488543 6.050885 3.843862 7.417275 5.201034 5.289656 6.191460 2.208630 7.579454 6.691884 4.205745 7.836320 1.103731 8.588192 2.133203 8.727749 9.608796 9.754275 4.982892 3.785704 4.705227 5.262851 5.417852 5.843414 2.634294 2.450668 6.886039 7.178274 4.821805 5.017452 3.534909 8.061101 8.822760 7.217898 1.764832 0.000000 3.257326 6.464234 2.373141 8.706691 4.544747 4.339836 5.298234 2.831441 5.233925 2.229786 5.094493 4.115005 2.766586 6.759254 3.532585 4.795524 5.704411 2.819890 7.777708 1.095610 7.644292 3.954012 2.136131 3.483769 4.589103 5.364612 6.115551 5.312788 4.316223 4.509649 7.118049 7.012540 5.088116 5.662140 6.047038 5.108344 6.666908 2.562263 3.202637 3.826332 8.045127 8.755315 0.000000 4.427809 8.479621 6.473702 10.188679 2.633292 4.894041 6.171622 4.530045 7.279074 3.541141 3.945094 7.030732 5.977735 6.985916 2.146613 2.751863 7.990630 4.415169 8.260188 3.954226 8.999817 1.097230 3.491632 2.193699 5.370241 6.029812 4.679526 3.873041 6.919570 7.994467 6.534168 7.388528 3.445643 2.385673 8.880882 7.463826 8.443863 5.399581 4.172894 4.716449 8.163273 9.072188 5.049720 0.000000 4.405474 8.467681 4.849022 10.600454 2.649199 5.980372 7.042180 4.562241 7.316961 3.545382 6.177502 6.226456 5.014937 8.451197 3.982238 5.494642 7.997536 4.383586 9.491756 2.148548 9.532904 3.494871 1.096040 2.201707 6.415064 6.853751 7.251245 6.137704 6.107752 6.733014 8.556030 8.852962 5.987611 5.980212 8.435232 7.431693 8.895589 4.542341 4.212565 5.418751 9.538161 10.508016 2.489852 4.375978 0.000000 C19H21FO4 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 0 311.1993031999998 AuxInfo=1/0/N:18,17,16,11,14,19,23,20,22,12,15,24,7,6,13,21,10,9,8,1,5,3,4,2/CRV:7.3,8.3,9.3,11.3,12.3,15.3,16.3,21.1,22.1,23.1/rA:45FOO1O1O1CCCCCCCC3CC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8;s6;s9;s3s8s12;s7;s10;s11s15;s9;s10;s14;s10;s2s4s19;s15;s20;s5s22s23;s6;s7;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5659780 0.1462353 0.1343890 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= 88977 LenC2= 15425 LenP2D= 49647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.06D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1135.43040554327 -1134.66412304451 0.766282498761 -1133.31261043282 1.351512611694 -1135.72768714511 -2.415076712299 -1135.89092331039 -0.163236165274 -1135.91219308809 -0.021269777699 -1135.92798128579 -0.015788197705 -1135.93015397950 -0.002172693709 -1135.93028220997 -0.000128230463 -1135.93034269417 -0.000060484208 -1135.93041793043 -0.000075236254 -1135.93046718658 -0.000049256157 -1135.93047085344 -0.000003666855 -1135.93068052388 -0.000209670444 -1135.93068493066 -0.000004406780 -1135.93068432367 0.000000606996 -1135.93068508142 -0.000000757753 -1135.93068514389 -0.000000062470 -1135.93068514848 -0.000000004587 -1135.93068514875 -0.000000000278 -1135.93068514887 -0.000000000113 -1135.93068514888 -0.000000000008 -1135.93068515 22 1.130465713400e+03 -7.077557593194e+03 2.598501785609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 5.06D+02 1.34D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 3.06D+02 3.58D+00. 135 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.15D+00 7.42D-02. 135 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 8.70D-04 2.66D-03. 91 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.07D-07 2.90D-05. 8 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.16D-11 3.82D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 3.84D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 642 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.229 -2.170 189.338 15.936 1.855 158.617 495.171 9.798 341.223 65.284 23.188 318.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10047.800S 2018-02-15T06:53:47.000+01:00 -24.27529 -18.81222 -18.80038 -18.76526 -18.74408 -10.04052 -10.02939 -10.02506 -10.00613 -9.98190 -9.96459 -9.95639 -9.94610 -9.94598 -9.93802 -9.93467 -9.93162 -9.93090 -9.93068 -9.92902 -9.91864 -9.91692 -9.91671 -9.91645 -1.09325 -1.01112 -0.99711 -0.94337 -0.93422 -0.82245 -0.79809 -0.75767 -0.74974 -0.73391 -0.70652 -0.69269 -0.67837 -0.66006 -0.63012 -0.60573 -0.60144 -0.58775 -0.57220 -0.55370 -0.52150 -0.50994 -0.49605 -0.47897 -0.47447 -0.46633 -0.45569 -0.45088 -0.44277 -0.43674 -0.42755 -0.42432 -0.41863 -0.41081 -0.40337 -0.39853 -0.39646 -0.38590 -0.38444 -0.37721 -0.37481 -0.37042 -0.36893 -0.36235 -0.35945 -0.35421 -0.35187 -0.34632 -0.34304 -0.34135 -0.33205 -0.33125 -0.32542 -0.32061 -0.31930 -0.31086 -0.29806 -0.28763 -0.26319 -0.24981 -0.24127 -0.23853 -0.22874 -0.19458 -0.11854 -0.10439 -0.05851 -0.04876 0.00334 0.02472 0.04246 0.04746 0.05104 0.06258 0.07345 0.07989 0.08277 0.08835 0.09409 0.09565 0.10109 0.10290 0.10519 0.11428 0.11999 0.12059 0.13157 0.13424 0.13562 0.14203 0.14252 0.14747 0.14985 0.15081 0.15623 0.16113 0.16572 0.16681 0.17621 0.18109 0.18688 0.18862 0.19595 0.20221 0.20386 0.20548 0.20959 0.22205 0.22390 0.22816 0.23342 0.23996 0.25928 0.26391 0.26500 0.26894 0.27238 0.28074 0.28968 0.29637 0.30499 0.30771 0.31647 0.31861 0.32284 0.32606 0.33111 0.34296 0.34685 0.35513 0.36023 0.36386 0.37003 0.37499 0.37855 0.38982 0.39240 0.39879 0.40569 0.41244 0.42728 0.43027 0.44059 0.44641 0.45153 0.45556 0.45971 0.46990 0.47696 0.48704 0.48772 0.49459 0.50295 0.51136 0.51453 0.52453 0.52639 0.53531 0.54841 0.56032 0.56625 0.58081 0.58435 0.60006 0.61028 0.63346 0.63860 0.64446 0.67109 0.68153 0.69116 0.71326 0.71866 0.72859 0.76299 0.76849 0.77290 0.78220 0.80234 0.81494 0.82489 0.84360 0.85695 0.86182 0.87938 0.88836 0.89137 0.90514 0.91556 0.92107 0.92633 0.95581 0.96155 0.96975 0.98298 0.99107 1.00303 1.02018 1.03220 1.03506 1.05685 1.06277 1.07057 1.08673 1.09554 1.11895 1.12488 1.13340 1.13988 1.15668 1.15875 1.17624 1.18160 1.20388 1.21319 1.23242 1.24355 1.25701 1.26588 1.26899 1.29016 1.31991 1.34192 1.35221 1.40644 1.42615 1.46625 1.51997 1.56285 1.66858 1.69685 1.71698 1.79160 2.06639 22.31915 22.39841 22.44010 22.51538 22.52521 22.53864 22.55967 22.57553 22.59495 22.61015 22.61362 22.63432 22.65095 22.65975 22.67647 22.68485 22.71352 22.75318 22.76375 41.51172 41.52159 41.56645 41.57022 53.04498 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 F O O O O 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 -0.202837 -0.237882 -0.177228 -0.210345 -0.243444 -0.221782 -0.110186 0.188790 0.311944 -0.023357 -0.442713 -0.620972 0.137203 -0.515353 0.616078 -0.666643 -0.754072 -0.757241 -0.529447 -0.150983 0.185582 -0.637211 -0.394037 0.184942 0.254064 0.273271 0.223050 0.246367 0.288607 0.273931 0.239552 0.224864 0.221946 0.250127 0.259242 0.231811 0.232491 0.277297 0.250504 0.212769 0.256082 0.259091 0.276979 0.263254 0.255894 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F O O O O C C C C C C C C C C C C C C C C C C C -0.202837 -0.237882 -0.177228 -0.210345 -0.243444 0.032282 0.163084 0.188790 0.311944 -0.023357 0.026705 -0.058433 0.137203 -0.050937 0.616078 -0.194570 -0.030528 -0.016671 -0.014274 0.125996 0.185582 -0.373957 -0.138142 0.184942 0.00000 7.99088893e-01 -1.24979939e+00 2.15944322e+00 2.81228928e+02 -2.17006923e+00 1.89338206e+02 1.59360681e+01 1.85483250e+00 1.58617232e+02 -13.0582 -0.0011 -0.0007 -0.0006 3.3577 7.6146 30.1881 52.1811 56.9193 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9724 52.1547 56.9055 81.2937 97.2616 118.4060 130.7906 158.3274 176.1019 180.2773 202.1858 212.5546 219.1638 230.9460 238.3744 259.4003 271.1837 295.4975 297.8166 322.9764 347.1776 366.4106 369.5265 403.6776 411.8014 425.9380 447.8043 463.5252 474.8268 478.0651 494.0948 504.0431 533.0353 544.0030 549.3826 595.2935 628.9263 645.6299 669.9424 682.0993 695.1367 702.5778 731.0749 780.7176 817.0145 829.0141 841.6693 868.5184 872.2971 889.2273 905.5147 917.6178 922.2733 934.4570 944.1227 967.1598 970.3188 993.1649 1004.9728 1009.5015 1022.6597 1029.0640 1045.6719 1061.8767 1077.2149 1079.7677 1103.6508 1114.3846 1122.1052 1136.5248 1154.9277 1161.2009 1172.8301 1176.9753 1202.1555 1205.1133 1232.4632 1237.5861 1244.9962 1257.0940 1272.2769 1290.4605 1293.7788 1298.6924 1316.7293 1325.5902 1337.0346 1347.6003 1349.1445 1360.0211 1363.1838 1373.4378 1385.4882 1401.0780 1441.3296 1443.3169 1461.4361 1463.1000 1464.2958 1469.1974 1471.6652 1492.1880 1496.5014 1561.9776 1621.9450 1632.1570 1659.6275 1670.3281 2964.1605 2972.2251 2986.7845 2992.2909 2993.5416 2999.2234 3003.4894 3005.5156 3023.0194 3052.5022 3062.2817 3069.5781 3073.9427 3086.2000 3092.8327 3101.3127 3108.8848 3123.3380 3130.2463 3135.7499 3161.4633 9.1466 3.6610 6.5978 7.0229 3.2129 4.5033 4.6188 2.2533 1.2856 5.3311 4.6668 2.4002 2.2423 2.4937 4.7783 3.2127 3.5704 2.7896 2.8987 4.3753 4.6014 3.3356 3.8550 4.2025 3.7793 4.8706 3.5638 3.8737 3.7112 3.5492 3.0822 3.3543 2.8707 4.4349 4.3110 4.0312 4.3618 4.3988 3.4062 3.7412 3.8520 3.0347 4.3617 3.7531 1.8785 1.8383 2.0395 3.2475 3.0429 2.7977 1.8395 2.1033 2.7022 2.5773 1.9864 2.1556 2.0197 2.0201 1.4113 2.2205 2.6985 2.8656 3.0143 2.9134 2.1153 2.5190 2.0673 2.2252 1.8249 2.5526 2.3536 1.4635 2.1814 2.3741 1.6798 1.3941 1.8632 2.2480 1.5272 1.4054 1.5562 2.0142 1.8478 1.5077 1.4566 1.3353 1.3520 1.5073 1.6572 1.4219 1.4011 1.9418 1.3396 1.2131 1.0756 1.0912 1.0818 1.0676 1.0802 1.0621 1.0595 1.0566 1.0734 8.7912 8.5975 10.3949 12.1678 7.4764 1.0662 1.0797 1.0813 1.0665 1.0392 1.0363 1.0599 1.0639 1.0601 1.0939 1.0969 1.1015 1.0981 1.0980 1.0992 1.1000 1.1019 1.1001 1.0922 1.0858 1.0993 0.0048 0.0059 0.0126 0.0273 0.0179 0.0372 0.0466 0.0333 0.0235 0.1021 0.1124 0.0639 0.0635 0.0784 0.1600 0.1274 0.1547 0.1435 0.1515 0.2689 0.3268 0.2639 0.3101 0.4035 0.3776 0.5206 0.4211 0.4904 0.4930 0.4779 0.4433 0.5021 0.4806 0.7733 0.7666 0.8417 1.0165 1.0803 0.9007 1.0256 1.0967 0.8826 1.3735 1.3478 0.7388 0.7444 0.8513 1.4433 1.3642 1.3034 0.8887 1.0434 1.3542 1.3259 1.0432 1.1880 1.1204 1.1740 0.8398 1.3333 1.6628 1.7879 1.9419 1.9355 1.4462 1.7304 1.4836 1.6281 1.3538 1.9427 1.8497 1.1627 1.7679 1.9377 1.4303 1.1929 1.6675 2.0286 1.3947 1.3085 1.4841 1.9762 1.8223 1.4982 1.4879 1.3824 1.4241 1.6128 1.7773 1.5495 1.5341 2.1581 1.5150 1.4031 1.3165 1.3393 1.3613 1.3465 1.3647 1.3507 1.3520 1.3861 1.4163 12.6371 13.3258 16.3153 19.7462 12.2899 5.5195 5.6195 5.6833 5.6261 5.4869 5.4921 5.6333 5.6622 5.7079 6.0055 6.0607 6.1149 6.1133 6.1616 6.1950 6.2336 6.2750 6.3227 6.3053 6.2902 6.4733 3.6300 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