Gaussian 09 GINC-KIMIK2023 CBGUSER 000198239 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2521999999998 1 1 AuxInfo=1/0/N:23,10,9,20,17,18,25,24,8,7,22,5,14,15,21,11,4,6,19,3,13,16,12,2,1/E:(5,6)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,19.3,21.3,22.3,24.4/rA:57ON4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s2;s3;s6;s1s11;s12;s13;s13;s1;s14;s15;s16;s17s18;s16;s19;s19;s21;s22s24;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s15;s17;s18;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9746.inp" -scrdir="/scratch/" chk=000198239.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 000198239 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 12 16 3 4 6 9 5 10 26 7 27 28 8 29 30 11 31 32 8 33 34 35 36 37 38 39 40 41 42 12 43 44 13 45 14 15 17 46 18 47 19 21 20 48 20 49 22 23 50 24 51 25 52 53 54 55 25 56 57 1.4525 1.3977 1.5641 1.5386 1.5328 1.5164 1.5365 1.5208 1.1263 1.5289 1.1185 1.1142 1.5296 1.1135 1.1091 1.5265 1.1209 1.1148 1.5283 1.1137 1.1134 1.1093 1.1117 1.1052 1.1064 1.1061 1.1059 1.0985 1.0982 1.5475 1.1117 1.1138 1.5122 1.113 1.4028 1.4009 1.3974 1.0885 1.3978 1.0928 1.4146 1.3953 1.3994 1.0906 1.3983 1.0911 1.3992 1.4911 1.091 1.4005 1.0857 1.4005 1.0911 1.0984 1.0994 1.1007 1.3954 1.0901 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 12 3 3 3 4 4 6 2 2 2 5 5 10 2 2 2 7 7 27 3 3 3 8 8 29 2 2 2 11 11 31 4 4 4 8 8 33 5 5 5 7 7 35 2 2 2 37 37 38 3 3 3 40 40 41 6 6 6 12 12 43 1 1 1 11 11 13 12 12 14 13 13 17 13 13 18 1 1 19 14 14 20 15 15 20 16 16 22 17 17 18 16 16 24 19 19 25 19 19 19 53 53 54 21 21 25 22 22 24 1 2 2 2 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 16 4 6 9 6 9 9 5 10 26 10 26 26 7 27 28 27 28 28 8 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 7 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 12 43 44 43 44 44 11 13 45 13 45 45 14 15 15 17 46 46 18 47 47 19 21 21 20 48 48 20 49 49 22 23 23 18 50 50 24 51 51 25 52 52 53 54 55 54 55 55 25 56 56 24 57 57 118.2801 108.7873 110.9133 109.0414 110.6103 107.8604 109.5596 110.2218 111.6403 105.4717 111.2355 108.8627 109.2089 112.2552 108.7951 108.6363 109.8356 110.2125 106.9488 111.9261 108.6954 111.437 109.6163 110.3874 104.4917 113.4057 107.5704 108.8561 110.4466 109.9832 106.303 111.6411 111.0803 108.7958 110.6862 110.0786 104.2925 111.0781 110.5388 109.7895 110.5685 109.8353 104.8519 111.7341 111.5485 111.8935 107.3828 107.2301 106.7645 110.1509 113.9109 113.7842 105.3863 105.1524 107.7688 112.187 111.4538 112.5532 107.9188 107.3156 105.0193 100.1387 110.6036 109.1624 112.2425 111.6543 112.3621 119.9481 120.0886 119.9629 119.8273 120.6432 119.5005 119.9907 119.4547 120.5148 113.3055 124.1348 122.5402 120.1782 119.9626 119.8477 120.0702 119.9204 119.9995 117.39 121.5911 121.0158 119.9608 119.9914 120.036 118.4611 121.8069 119.7159 120.9575 119.4584 119.5841 112.1699 111.6171 110.9035 107.4878 107.2395 107.1676 120.3679 119.5242 120.1073 120.2816 119.6429 120.0752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 D162 D163 D164 16 16 16 12 12 4 4 4 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 6 6 6 2 2 2 10 10 10 26 26 26 2 2 2 5 5 5 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 6 6 6 43 43 43 44 44 44 1 1 11 11 45 45 12 12 15 15 12 12 14 14 13 13 46 46 13 13 47 47 1 1 21 21 1 1 19 19 14 14 48 48 15 15 49 49 16 16 23 23 16 16 16 22 22 22 16 16 51 51 19 19 52 52 21 21 56 56 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 12 12 12 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 13 45 19 21 5 10 26 5 10 26 5 10 26 7 27 28 7 27 28 7 27 28 11 31 32 11 31 32 11 31 32 37 38 39 37 38 39 37 38 39 8 29 30 8 29 30 8 29 30 40 41 42 40 41 42 40 41 42 8 33 34 8 33 34 8 33 34 7 35 36 7 35 36 7 35 36 12 43 44 12 43 44 12 43 44 5 35 36 5 35 36 5 35 36 1 13 45 1 13 45 1 13 45 14 15 14 15 14 15 17 46 17 46 18 47 18 47 20 48 20 48 20 49 20 49 22 23 22 23 24 51 24 51 18 50 18 50 17 50 17 50 25 52 25 52 53 54 55 53 54 55 25 56 25 56 24 57 24 57 22 57 22 57 158.4658 -82.9769 41.1439 -162.2916 19.279 57.1614 -178.6855 -60.1903 -64.7113 59.4418 177.9369 174.5562 -61.2907 57.2045 -56.9879 -178.7609 65.1511 65.0689 -56.7041 -172.7921 -175.1311 63.0959 -52.9921 179.9655 57.5301 -57.26 59.1647 -63.2707 -178.0608 -59.6091 177.9554 63.1654 -52.9155 67.2966 -173.1714 65.0644 -174.7235 -55.1915 -174.4737 -54.2616 65.2704 -57.3884 -178.6045 66.7704 178.2252 57.0091 -57.616 57.8426 -63.3735 -177.9986 175.6964 -66.1489 57.9216 -60.7221 57.4326 -178.4969 59.456 177.6107 -58.3188 55.9273 -68.1448 177.6078 177.1046 53.0325 -61.2149 -65.3113 170.6166 56.3692 55.1997 -67.9262 176.8783 175.8823 52.7564 -62.439 -69.5437 167.3304 52.1349 -150.0086 88.8418 -28.8489 -29.1821 -150.3317 91.9776 87.8415 -33.3081 -150.9988 -53.6636 69.4452 -175.3155 70.6298 -166.2614 -51.0221 -174.5999 -51.491 63.7482 -178.5298 64.1249 -63.0768 -55.3679 -172.7132 60.0852 57.3439 -60.0015 172.7969 148.1749 -31.6101 -100.9135 79.3014 25.9086 -153.8765 179.1347 -2.8308 -1.0799 176.9546 -179.3259 2.9565 0.8891 -176.8286 0.4194 179.1841 -177.6377 1.1271 -0.0355 -178.8935 177.6576 -1.2004 -178.6164 0.7457 -0.1585 179.2036 178.6684 0.1347 0.3796 -178.1542 0.4334 179.1817 -178.3328 0.4156 -0.6261 -179.3739 178.231 -0.5167 -0.2463 179.8555 -179.6122 0.4895 11.059 131.7571 -108.8223 -169.6019 -48.9037 70.5168 -0.1984 -179.9164 178.3669 -1.3511 0.4234 -179.7827 -179.6784 0.1155 -0.1937 -179.9867 179.5226 -0.2704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 20059 LenP2D= 61624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.51D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00179 0.00272 0.00327 0.00430 0.00481 0.00560 0.00577 0.00654 0.00910 0.00916 0.01535 0.01582 0.01880 0.01912 0.02008 0.02071 0.02083 0.02091 0.02097 0.02102 0.02105 0.02107 0.02110 0.02114 0.02115 0.02122 0.02126 0.02131 0.02168 0.02201 0.02481 0.03494 0.03562 0.03832 0.04009 0.04189 0.04463 0.04617 0.04736 0.04808 0.04852 0.05001 0.05087 0.05199 0.05314 0.05509 0.05641 0.05728 0.05789 0.05894 0.06323 0.06456 0.06684 0.07076 0.07222 0.07345 0.08037 0.08107 0.08196 0.08279 0.08346 0.08403 0.08842 0.09055 0.09396 0.12041 0.12137 0.12568 0.12902 0.14753 0.15039 0.15786 0.15880 0.15930 0.15980 0.15983 0.15991 0.15997 0.15998 0.16000 0.16000 0.16001 0.16005 0.16014 0.16031 0.16071 0.16119 0.16165 0.16721 0.18182 0.18665 0.20106 0.20286 0.21906 0.21997 0.22005 0.22496 0.23181 0.23447 0.23816 0.24273 0.25012 0.25331 0.25632 0.26609 0.27529 0.28169 0.28556 0.28698 0.29427 0.29747 0.30150 0.30570 0.30817 0.31085 0.31461 0.31735 0.31978 0.32129 0.32198 0.32219 0.32277 0.32308 0.32381 0.32405 0.32436 0.32559 0.32682 0.32831 0.33012 0.33033 0.33083 0.33131 0.33294 0.33444 0.33685 0.33774 0.33889 0.33938 0.34333 0.34480 0.34684 0.34697 0.34706 0.34756 0.34818 0.34867 0.34936 0.35754 0.36206 0.39835 0.41392 0.41624 0.41746 0.42090 0.44786 0.45336 0.45528 0.45829 0.45908 0.46024 0.46271 0.47150 0.50271 RFO step: Lambda=-1.05420313D-07. 1 2 3 0.00196855 0.00000217 0.00000000 0.00000077 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 D157 D158 D159 D160 D161 D162 D163 D164 2.77479 2.69533 2.99820 2.93355 2.91736 2.88312 2.92014 2.90423 2.09511 2.89760 2.08148 2.08933 2.91762 2.08946 2.09132 2.90306 2.07794 2.08493 2.91691 2.09001 2.08949 2.09411 2.08551 2.08082 2.07641 2.07815 2.08660 2.08491 2.08341 2.94006 2.08637 2.08742 2.88903 2.10187 2.67814 2.67870 2.67224 2.07624 2.66900 2.07145 2.68907 2.66834 2.67224 2.06982 2.67499 2.06989 2.67208 2.86397 2.06941 2.67285 2.06566 2.67392 2.07135 2.08946 2.08358 2.08997 2.66456 2.06943 2.06838 2.07674 1.87587 1.93306 1.91207 1.95283 1.87419 1.91437 1.93475 1.97048 1.78657 1.95842 1.89704 1.90751 1.97663 1.86917 1.83797 1.95666 1.93155 1.88556 1.97315 1.85895 1.92690 1.91844 1.93420 1.84641 2.00995 1.87216 1.84842 1.91821 1.92301 1.88721 1.94080 1.93577 1.86930 1.93882 1.92551 1.85029 1.93757 1.91157 1.91836 1.91052 1.92230 1.86197 1.90294 1.91894 1.90438 1.91965 1.91113 1.90669 1.87810 1.96499 1.98606 1.86260 1.85914 1.90557 1.93302 1.95623 1.95454 1.87346 1.85659 1.88524 1.78367 1.97382 1.91542 1.95748 1.91180 1.91743 2.10256 2.09763 2.08249 2.10327 2.09285 2.08664 2.09833 2.08343 2.10050 1.99468 2.16162 2.12686 2.09305 2.09475 2.09518 2.09868 2.09235 2.09200 2.04842 2.10818 2.12659 2.09050 2.09625 2.09621 2.08204 2.12029 2.08049 2.12501 2.06884 2.08934 1.94315 1.93404 1.94378 1.89059 1.86135 1.88817 2.09696 2.08500 2.10120 2.08707 2.09566 2.10045 2.85062 -1.32474 0.82298 -3.05173 0.08122 0.97803 -3.09087 -1.04235 -1.16004 1.05425 3.10277 3.00914 -1.05975 0.98876 -1.01292 3.10421 1.09997 1.11286 -1.05319 -3.05743 -3.06878 1.04835 -0.95589 -3.14007 1.00196 -1.01045 1.05053 -1.09062 -3.10304 -1.02743 3.11461 1.10219 -0.80450 1.30130 -2.89110 1.22768 -2.94971 -0.85892 -2.92977 -0.82396 1.26682 -0.97402 -3.08269 1.20385 3.08824 0.97957 -1.01708 0.97660 -1.13208 -3.12872 2.99113 -1.24450 0.93560 -1.09038 0.95717 3.13727 1.01523 3.06278 -1.04030 1.00503 -1.16172 3.10999 3.12256 0.95581 -1.05567 -1.05417 3.06227 1.05079 0.93143 -1.18034 3.06256 3.00598 0.89421 -1.14608 -1.24246 2.92895 0.88867 -3.01567 1.17573 -0.94635 -0.89934 -2.99113 1.16998 1.17859 -0.91320 -3.03528 -0.92240 1.18999 -3.05123 1.24262 -2.92817 -0.88621 -2.99390 -0.88150 1.16046 -3.11076 1.05330 -1.08050 -0.97009 -3.08921 1.06018 1.04461 -1.07451 3.07488 2.46566 -0.71063 -1.81153 1.29536 0.31906 -2.85723 3.09737 -0.07546 -0.00982 3.10054 -3.10140 0.08645 0.00589 -3.08944 0.00384 3.12335 -3.10662 0.01288 0.00399 -3.11837 3.09887 -0.02349 3.12976 -0.01018 -0.00338 3.13986 -3.12721 0.04374 0.00510 -3.10713 0.00610 3.12502 -3.11340 0.00552 -0.01001 -3.12893 3.11235 -0.00657 -0.00112 -3.14035 3.13881 -0.00042 1.01302 3.11845 -1.06197 -2.12685 -0.02142 2.08135 -0.00230 -3.13644 3.11061 -0.02353 0.00381 -3.14158 -3.14017 -0.00238 -0.00205 -3.13983 3.13203 -0.00576 0.00005 -0.00003 0.00000 -0.00005 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00000 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0.00005 -0.00008 0.00002 -0.00004 0.00006 -0.00097 -0.00095 -0.00101 -0.00102 -0.00100 -0.00106 0.00004 0.00000 0.00001 -0.00002 0.00006 0.00010 -0.00004 0.00000 -0.00004 -0.00007 0.00000 -0.00003 0.00032 -0.00001 -0.00011 -0.00029 0.00018 -0.00007 -0.00018 0.00005 0.00002 0.00010 -0.00003 -0.00001 0.00005 0.00000 0.00002 0.00017 -0.00004 -0.00005 0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00005 -0.00004 -0.00008 -0.00006 -0.00004 0.00007 0.00002 0.00000 0.00001 0.00002 -0.00007 0.00007 0.00003 0.00001 0.00004 0.00000 0.00011 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00003 0.00001 0.00005 0.00001 0.00001 -0.00006 0.00009 0.00007 0.00020 -0.00020 -0.00003 -0.00014 0.00000 0.00009 0.00007 0.00020 -0.00007 -0.00032 0.00011 0.00014 0.00011 -0.00007 -0.00023 -0.00005 -0.00005 0.00016 0.00013 -0.00004 -0.00007 -0.00014 0.00000 -0.00007 -0.00011 0.00015 -0.00011 0.00014 -0.00014 0.00014 -0.00009 -0.00002 0.00010 0.00002 -0.00007 -0.00005 0.00001 -0.00001 0.00013 -0.00002 0.00006 0.00002 -0.00006 0.00001 -0.00002 -0.00001 -0.00004 0.00025 -0.00022 -0.00007 0.00008 -0.00001 -0.00021 -0.00008 0.00002 0.00017 -0.00005 0.00016 -0.00006 -0.00012 -0.00001 0.00001 -0.00007 0.00022 0.00021 -0.00025 0.00003 -0.00005 -0.00003 0.00009 0.00003 -0.00003 0.00000 0.00008 0.00002 -0.00010 0.00004 0.00000 -0.00005 -0.00006 0.00001 0.00005 0.00004 0.00031 -0.00035 0.00001 -0.00006 0.00005 0.00008 0.00010 -0.00018 0.00004 -0.00008 0.00004 0.00026 -0.00005 -0.00016 -0.00009 0.00012 -0.00008 0.00000 -0.00001 0.00000 -0.00007 0.00006 0.00001 0.00084 0.00076 0.00095 -0.00204 -0.00212 -0.00010 0.00025 -0.00005 0.00004 0.00038 0.00009 0.00003 0.00037 0.00008 0.00015 0.00006 0.00000 0.00018 0.00009 0.00003 -0.00012 -0.00021 -0.00027 0.00041 0.00027 0.00019 0.00037 0.00023 0.00016 0.00062 0.00048 0.00040 -0.00004 0.00002 -0.00002 0.00016 0.00023 0.00019 -0.00017 -0.00011 -0.00015 -0.00011 -0.00014 -0.00013 -0.00039 -0.00042 -0.00041 -0.00007 -0.00010 -0.00009 0.00096 0.00100 0.00101 0.00120 0.00124 0.00126 0.00102 0.00106 0.00107 -0.00007 -0.00003 -0.00008 0.00015 0.00019 0.00013 -0.00012 -0.00008 -0.00014 0.00029 0.00038 0.00042 0.00044 0.00053 0.00057 0.00021 0.00029 0.00034 -0.00007 -0.00009 -0.00026 -0.00005 -0.00006 -0.00023 0.00015 0.00013 -0.00003 -0.00012 -0.00023 -0.00018 -0.00006 -0.00017 -0.00012 0.00002 -0.00009 -0.00004 -0.00141 -0.00123 -0.00148 -0.00152 -0.00135 -0.00159 -0.00128 -0.00111 -0.00135 -0.00026 -0.00054 -0.00041 -0.00069 -0.00032 -0.00061 -0.00018 0.00003 0.00011 0.00031 0.00019 0.00040 -0.00008 0.00012 -0.00008 -0.00007 -0.00028 -0.00027 0.00003 0.00004 -0.00018 -0.00017 -0.00031 -0.00059 -0.00023 -0.00051 0.00029 0.00049 0.00020 0.00041 0.00003 -0.00002 0.00001 -0.00004 0.00000 0.00005 -0.00001 0.00003 0.00005 0.00008 0.00033 0.00036 -0.00248 -0.00244 -0.00269 -0.00276 -0.00273 -0.00298 0.00002 0.00002 -0.00018 -0.00018 0.00015 0.00015 0.00013 0.00013 -0.00019 -0.00019 -0.00019 -0.00019 2.77510 2.69532 2.99809 2.93326 2.91754 2.88305 2.91996 2.90428 2.09513 2.89769 2.08145 2.08932 2.91767 2.08946 2.09134 2.90323 2.07790 2.08488 2.91697 2.09002 2.08947 2.09412 2.08551 2.08084 2.07640 2.07815 2.08659 2.08491 2.08341 2.94004 2.08631 2.08738 2.88896 2.10181 2.67810 2.67877 2.67226 2.07624 2.66901 2.07146 2.68901 2.66842 2.67228 2.06983 2.67504 2.06989 2.67219 2.86401 2.06941 2.67285 2.06566 2.67389 2.07136 2.08942 2.08361 2.08998 2.66461 2.06944 2.06839 2.07667 1.87596 1.93313 1.91228 1.95263 1.87416 1.91423 1.93475 1.97057 1.78664 1.95862 1.89697 1.90719 1.97674 1.86931 1.83808 1.95660 1.93132 1.88551 1.97311 1.85912 1.92703 1.91840 1.93413 1.84627 2.00995 1.87209 1.84831 1.91837 1.92291 1.88735 1.94065 1.93591 1.86922 1.93880 1.92561 1.85032 1.93750 1.91152 1.91837 1.91051 1.92243 1.86196 1.90301 1.91896 1.90432 1.91967 1.91111 1.90668 1.87806 1.96525 1.98584 1.86253 1.85922 1.90556 1.93282 1.95615 1.95456 1.87363 1.85654 1.88540 1.78361 1.97370 1.91541 1.95749 1.91174 1.91766 2.10277 2.09738 2.08251 2.10322 2.09282 2.08673 2.09835 2.08340 2.10049 1.99476 2.16164 2.12676 2.09309 2.09475 2.09513 2.09862 2.09236 2.09205 2.04846 2.10849 2.12624 2.09051 2.09619 2.09626 2.08212 2.12038 2.08031 2.12505 2.06876 2.08937 1.94341 1.93398 1.94362 1.89051 1.86147 1.88808 2.09696 2.08500 2.10120 2.08701 2.09572 2.10045 2.85146 -1.32399 0.82392 -3.05378 0.07910 0.97793 -3.09062 -1.04240 -1.16000 1.05463 3.10286 3.00917 -1.05938 0.98884 -1.01277 3.10428 1.09997 1.11305 -1.05310 -3.05740 -3.06890 1.04814 -0.95616 -3.13966 1.00223 -1.01026 1.05090 -1.09039 -3.10288 -1.02681 3.11509 1.10260 -0.80455 1.30132 -2.89112 1.22784 -2.94948 -0.85873 -2.92994 -0.82407 1.26667 -0.97412 -3.08283 1.20372 3.08785 0.97914 -1.01749 0.97653 -1.13218 -3.12881 2.99209 -1.24351 0.93661 -1.08918 0.95840 3.13853 1.01625 3.06383 -1.03923 1.00497 -1.16175 3.10991 3.12271 0.95600 -1.05554 -1.05429 3.06219 1.05065 0.93173 -1.17996 3.06298 3.00642 0.89474 -1.14551 -1.24225 2.92925 0.88900 -3.01574 1.17564 -0.94660 -0.89938 -2.99119 1.16975 1.17874 -0.91307 -3.03531 -0.92252 1.18977 -3.05141 1.24256 -2.92834 -0.88633 -2.99388 -0.88160 1.16041 -3.11217 1.05207 -1.08198 -0.97161 -3.09056 1.05858 1.04333 -1.07561 3.07353 2.46540 -0.71117 -1.81194 1.29467 0.31874 -2.85784 3.09720 -0.07543 -0.00971 3.10085 -3.10121 0.08685 0.00581 -3.08932 0.00376 3.12328 -3.10690 0.01262 0.00402 -3.11833 3.09869 -0.02366 3.12945 -0.01077 -0.00361 3.13935 -3.12693 0.04422 0.00531 -3.10673 0.00612 3.12500 -3.11339 0.00548 -0.01002 -3.12889 3.11234 -0.00653 -0.00107 -3.14027 3.13914 -0.00007 1.01055 3.11600 -1.06466 -2.12961 -0.02416 2.07837 -0.00228 -3.13642 3.11044 -0.02371 0.00397 -3.14142 -3.14004 -0.00225 -0.00224 -3.14002 3.13184 -0.00595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.009332 0.001969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.474110e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 12 16 3 4 6 9 5 10 26 7 27 28 8 29 30 11 31 32 8 33 34 35 36 37 38 39 40 41 42 12 43 44 13 45 14 15 17 46 18 47 19 21 20 48 20 49 22 23 50 24 51 25 52 53 54 55 25 56 57 1.4684 1.4263 1.5866 1.5524 1.5438 1.5257 1.5453 1.5369 1.1087 1.5333 1.1015 1.1056 1.5439 1.1057 1.1067 1.5362 1.0996 1.1033 1.5436 1.106 1.1057 1.1082 1.1036 1.1011 1.0988 1.0997 1.1042 1.1033 1.1025 1.5558 1.1041 1.1046 1.5288 1.1123 1.4172 1.4175 1.4141 1.0987 1.4124 1.0962 1.423 1.412 1.4141 1.0953 1.4155 1.0953 1.414 1.5155 1.0951 1.4144 1.0931 1.415 1.0961 1.1057 1.1026 1.106 1.41 1.0951 1.0945 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 12 3 3 3 4 4 6 2 2 2 5 5 10 2 2 2 7 7 27 3 3 3 8 8 29 2 2 2 11 11 31 4 4 4 8 8 33 5 5 5 7 7 35 2 2 2 37 37 38 3 3 3 40 40 41 6 6 6 12 12 43 1 1 1 11 11 13 12 12 14 13 13 17 13 13 18 1 1 19 14 14 20 15 15 20 16 16 22 17 17 18 16 16 24 19 19 25 19 19 19 53 53 54 21 21 25 22 22 24 1 2 2 2 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 16 4 6 9 6 9 9 5 10 26 10 26 26 7 27 28 27 28 28 8 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 7 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 12 43 44 43 44 44 11 13 45 13 45 45 14 15 15 17 46 46 18 47 47 19 21 21 20 48 48 20 49 49 22 23 23 18 50 50 24 51 51 25 52 52 53 54 55 54 55 55 25 56 56 24 57 57 118.9882 107.4794 110.7559 109.5536 111.889 107.3829 109.6854 110.8528 112.9001 102.3631 112.209 108.6926 109.292 113.2523 107.0955 105.3079 112.1085 110.6697 108.0348 113.0533 106.5102 110.403 109.9185 110.8216 105.7917 115.1616 107.2668 105.9067 109.9056 110.1805 108.1294 111.1995 110.9114 107.1032 111.0863 110.3238 106.014 111.0144 109.5251 109.9138 109.4648 110.1397 106.6832 109.0307 109.9471 109.113 109.9881 109.4997 109.2452 107.607 112.5858 113.793 106.7189 106.5209 109.1809 110.7541 112.084 111.9871 107.3416 106.3745 108.0164 102.1966 113.0916 109.7456 112.1551 109.5383 109.8609 120.4676 120.1851 119.3177 120.5086 119.9116 119.5559 120.2252 119.3718 120.3495 114.2865 123.8515 121.8601 119.9229 120.0203 120.0447 120.2453 119.8826 119.863 117.3658 120.7896 121.8445 119.7767 120.1064 120.1042 119.292 121.4834 119.2035 121.7539 118.5357 119.7102 111.3343 110.8121 111.3704 108.3231 106.6477 108.184 120.1468 119.4619 120.3899 119.5805 120.0724 120.3467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 16 16 16 12 12 4 4 4 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 6 6 6 2 2 2 10 10 10 26 26 26 2 2 2 5 5 5 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 6 6 6 43 43 43 44 44 44 1 1 11 11 45 45 12 12 15 15 12 12 14 14 13 13 46 46 13 13 47 47 1 1 21 21 1 1 19 19 14 14 48 48 15 15 49 49 16 16 23 23 16 16 16 22 22 22 16 16 51 51 19 19 52 52 21 21 56 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 12 12 12 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 13 45 19 21 5 10 26 5 10 26 5 10 26 7 27 28 7 27 28 7 27 28 11 31 32 11 31 32 11 31 32 37 38 39 37 38 39 37 38 39 8 29 30 8 29 30 8 29 30 40 41 42 40 41 42 40 41 42 8 33 34 8 33 34 8 33 34 7 35 36 7 35 36 7 35 36 12 43 44 12 43 44 12 43 44 5 35 36 5 35 36 5 35 36 1 13 45 1 13 45 1 13 45 14 15 14 15 14 15 17 46 17 46 18 47 18 47 20 48 20 48 20 49 20 49 22 23 22 23 24 51 24 51 18 50 18 50 17 50 17 50 25 52 25 52 53 54 55 53 54 55 25 56 25 56 24 57 24 57 22 57 22 163.3284 -75.902 47.153 -174.8513 4.6535 56.0367 -177.0938 -59.7225 -66.4652 60.4042 177.7755 172.4111 -60.7195 56.6518 -58.036 177.8584 63.0236 63.7623 -60.3433 -175.1781 -175.8282 60.0662 -54.7686 -179.913 57.4082 -57.8947 60.1907 -62.4881 -177.791 -58.8673 178.454 63.1511 -46.0947 74.5589 -165.6478 70.3407 -169.0057 -49.2125 -167.8632 -47.2096 72.5836 -55.8072 -176.6254 68.9753 176.9433 56.1251 -58.2742 55.9549 -64.8634 -179.2627 171.3792 -71.3049 53.6058 -62.4742 54.8416 179.7524 58.1684 175.4842 -59.605 57.5841 -66.5614 178.1893 178.9093 54.7638 -60.4855 -60.3995 175.455 60.2057 53.3672 -67.6285 175.4717 172.23 51.2342 -65.6655 -71.1876 167.8166 50.9169 -172.7851 67.3644 -54.2216 -51.5283 -171.3789 67.0351 67.528 -52.3225 -173.9085 -52.8496 68.1816 -174.8226 71.1967 -167.772 -50.7763 -171.5377 -50.5064 66.4893 -178.2336 60.3498 -61.9081 -55.5818 -176.9985 60.7436 59.8519 -61.5647 176.1774 141.2721 -40.716 -103.7933 74.2186 18.2809 -163.7073 177.4664 -4.3235 -0.5626 177.6476 -177.697 4.9533 0.3376 -177.0121 0.2202 178.9545 -177.9963 0.738 0.2286 -178.6697 177.5522 -1.3461 179.3223 -0.5834 -0.1935 179.9009 -179.1761 2.5059 0.2925 -178.0256 0.3493 179.0502 -178.3847 0.3162 -0.5737 -179.2746 178.3248 -0.3762 -0.0643 -179.9288 179.8403 -0.0242 58.0419 178.6739 -60.8462 -121.8595 -1.2275 119.2524 -0.1317 -179.7048 178.2251 -1.348 0.2184 -179.9992 -179.9186 -0.1362 -0.1172 -179.899 179.4519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 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0.00193 -0.00567 -0.00609 -0.00132 -0.01795 0.02584 0.01512 -0.01436 0.00656 0.01643 0.00252 0.01440 -0.00497 0.01146 0.00527 -0.01105 -0.02240 0.02932 0.00864 -0.00931 0.02372 -0.00276 -0.01162 -0.03083 0.01258 0.00720 -0.02205 -0.01615 -0.02307 -0.03998 -0.03827 -0.05189 -0.01257 0.01774 -0.02765 0.02128 -0.02289 -0.03040 -0.02241 0.00031 0.00854 -0.02856 0.00426 -0.02122 -0.02137 0.02343 0.00090 0.00022 -0.03520 -0.10586 0.06561 -0.03941 -0.04500 0.01171 0.06904 -0.05997 0.01735 0.01936 0.00090 0.02789 0.01936 0.01270 0.01329 0.00850 0.05783 0.01341 0.02121 -0.00800 -0.00707 -0.00258 0.00933 -0.03691 0.01156 -0.01045 -0.08098 -0.09587 -0.02104 -0.00473 0.00025 0.00738 -0.01765 0.00991 -0.03218 -0.00291 0.01224 -0.01612 0.00547 -0.04140 0.00803 0.01002 -0.01017 -0.00940 0.02485 0.00665 -0.00358 -0.01506 -0.02926 -0.11453 -0.02545 0.04610 -0.01002 -0.01422 -0.04102 -0.05180 0.04910 -0.01720 0.03078 0.03538 0.03327 -0.06609 0.11578 0.00825 0.03979 0.04036 -0.02374 0.00010 -0.02114 -0.01648 0.01103 0.01726 0.00430 -0.00075 -0.01477 -0.02624 0.00250 0.00644 -0.02074 -0.02226 -0.00354 0.14960 0.09375 0.05613 -0.06909 0.05335 0.01046 0.03460 0.01744 0.03299 0.02193 0.02876 0.05750 -0.01659 0.05130 -0.05508 -0.02776 0.14336 -0.07504 0.11493 -0.04178 0.03971 0.03762 0.06588 0.03013 -0.07039 0.18557 1.04964 -0.18059 0.04679 0.24882 -0.15953 0.16095 0.11038 -0.15024 0.12964 0.15118 0.16190 0.17310 -0.26094 -0.11408 -0.25333 0.33179 0.24148 0.30004 -0.13782 -0.12482 0.73589 0.10289 -0.01276 0.01848 0.01487 0.01166 -0.00033 0.00083 -0.00111 -0.00033 -0.00142 -0.00177 0.01179 -0.00126 0.00052 0.00663 -0.00573 0.00055 -0.00225 -0.00080 -0.00174 -0.00072 0.00085 -0.00158 0.00057 0.00022 -0.01437 0.00034 0.00013 0.00034 0.00004 0.00007 0.00004 0.00006 0.00008 0.00037 0.00029 0.00000 -0.00148 0.00001 0.00004 0.00000 -0.00037 -0.00017 -0.00001 -0.00024 -0.00007 0.00000 -0.00031 -0.00087 0.00187 0.00221 0.00169 0.00020 -0.00340 -0.00633 0.00266 0.00028 0.00162 -0.00087 -0.00198 0.00128 -0.00075 -0.00052 -0.00082 -0.00138 0.00310 -0.00725 -0.00545 -0.00429 -0.00006 -0.00181 0.00447 0.00428 0.00678 -0.00393 0.00332 0.00396 -0.00218 -0.00145 -0.00247 0.00345 0.00604 0.00324 0.00514 0.00156 -0.01114 0.00798 0.03509 -0.04767 0.01875 -0.00900 -0.04786 -0.00127 0.00838 0.00451 0.00341 0.01280 0.02268 -0.03031 0.03839 -0.00019 -0.02859 -0.00348 0.00586 -0.00727 0.02065 -0.01603 0.00090 0.02007 0.09566 0.02377 -0.04507 -0.10424 0.11739 -0.06712 0.03362 0.00734 0.01373 -0.00087 -0.00324 0.01013 -0.01140 0.00233 -0.00358 0.00592 -0.00541 -0.00366 0.00261 0.01109 -0.00961 -0.00595 0.00430 0.00298 -0.01830 0.01055 0.03418 0.07878 0.00085 0.00970 -0.00234 -0.02630 -0.02084 -0.13093 0.16869 0.15756 -0.19760 0.00662 0.16741 -0.07519 0.27821 -0.14713 -0.12111 0.10490 -0.18947 -0.50366 0.32618 0.04278 -0.05019 0.42090 -0.07984 -0.25053 -0.44198 0.09000 -0.04455 -0.00645 0.08354 -0.20708 -0.33640 -0.51009 -0.38953 -0.12242 0.20908 -0.16024 0.04616 -0.04372 -0.11547 -0.16023 -0.07035 0.02933 0.13902 0.08287 -0.09027 -0.09713 0.04014 0.10569 -0.02353 -0.29840 -0.58127 0.62175 -0.19500 -0.28836 -0.09285 0.07814 -0.25588 0.13097 0.24766 0.01054 0.48387 -0.10751 0.16681 0.37143 0.06440 0.86633 0.53916 0.43965 0.03218 -1.00522 -0.64182 -0.21117 -0.64513 0.45779 0.14296 -1.72469 -1.70243 -0.38911 -0.01705 0.17323 0.44542 -0.63005 -0.00845 -0.15476 -0.04593 0.16088 -0.19542 0.30128 0.12858 0.27984 -0.23647 0.21040 -0.26558 -0.03406 -0.09496 0.28957 0.00315 -0.06500 -0.96540 0.27809 0.52526 0.06653 -0.06880 -0.14162 -0.83893 1.24992 -0.17137 0.69637 1.06416 -0.17253 -3.04438 0.63930 0.20760 -0.18312 0.39482 -0.26240 -0.10213 -0.67291 -0.61063 -0.30084 -0.06531 0.04584 0.14949 -0.08618 -0.40887 -0.10657 0.33129 -0.17774 0.02584 0.21419 -0.29747 -0.46599 -0.32262 0.42415 -0.51821 -0.34732 0.13037 0.16660 0.37042 0.63630 0.26179 0.44760 -0.06846 -0.42598 0.62700 0.33007 -0.61107 0.12019 -0.27885 0.41007 -0.09654 -0.10664 -0.23412 -0.04250 0.48897 -0.63643 -3.07937 0.75883 0.03427 0.03335 0.20359 -0.61222 -0.28006 0.14312 -0.29535 -0.46278 -0.85335 -0.61436 0.98326 0.33359 1.41480 -1.40300 -0.67910 -0.80748 0.37094 0.50610 -2.32775 -0.20493 0.08085 -0.26132 -0.03118 -0.03619 -0.00781 -0.01740 0.01040 0.00537 0.00971 0.02273 -0.11626 0.02179 -0.00909 -0.06534 0.07140 -0.01252 0.01521 -0.03022 0.03213 0.02199 -0.00445 -0.02465 -0.04356 0.00760 0.03908 -0.00235 -0.02353 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -12.9483 -4.5988 -0.5706 13.7526 -85.4942 -118.9033 -134.4416 15.6532 3.7607 -1.1907 27.4522 -5.9570 -21.4952 15.6532 3.7607 -1.1907 -85.0443 36.8705 5.6677 -50.2679 -65.8970 -14.8959 -14.6856 20.0356 7.3967 -22.2755 -7818.8435 -2590.8456 -1072.6429 37.4943 -95.7796 -70.0299 -5.3064 -154.9879 -2.8737 -1858.2227 -1662.1021 -613.6274 -86.6167 -40.8247 -1.8234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:23,10,9,20,17,18,25,24,8,7,22,5,14,15,21,11,4,6,19,3,13,16,12,2,1/E:(5,6)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,19.3,21.3,22.3,24.4/rA:57ON4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s2;s3;s6;s1s11;s12;s13;s13;s1;s14;s15;s16;s17s18;s16;s19;s19;s21;s22s24;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s15;s17;s18;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3520106 0.1215149 0.1063148 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= 301 301 301 301 301 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 19845 LenP2D= 60649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.04D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 298 299 299 299 299 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1023.52822303785 -1023.66642828754 -0.138205249687 -1023.95277687880 -0.286348591255 -1023.96882568576 -0.016048806964 -1023.98325190127 -0.014426215505 -1023.98502523176 -0.001773330499 -1023.98508605565 -0.000060823884 -1023.98509572994 -0.000009674287 -1023.98531555546 -0.000219825523 -1023.98532491802 -0.000009362558 -1023.98532157993 0.000003338085 -1023.98532577447 -0.000004194536 -1023.98532586116 -0.000000086688 -1023.98532586188 -0.000000000725 -1023.98532586215 -0.000000000273 -1023.98532586216 -0.000000000004 -1023.98532586 16 1.019237130829e+03 -6.926625138778e+03 2.598175533656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.09426336e+00 -1.80931258e+00 -2.24478890e-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 50 51 52 53 54 55 56 57 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006323455 -0.005527662 0.002069153 -0.001581493 -0.008849837 0.005838641 -0.012226082 0.001106625 -0.003281953 0.003586249 0.005843222 0.017555530 -0.006687404 0.005870549 -0.005065881 0.003189819 0.010248059 -0.013909922 0.007017638 0.010450823 0.004918996 -0.007995881 0.014066456 0.000278745 0.004001667 -0.018964475 0.002681516 -0.004818198 -0.009405017 -0.010364025 0.001764601 -0.009920944 0.002198474 0.000153494 -0.006933723 0.007207285 0.002106735 -0.006012583 -0.009571963 -0.001149809 -0.001064837 -0.004007955 0.003079216 -0.005786941 0.008843466 0.005788196 -0.006865180 0.008596849 -0.005357030 0.009011598 -0.008446940 0.001808854 0.002152603 0.011413350 0.000568195 0.003115367 -0.003045516 -0.004111911 0.012543549 0.001819977 -0.002070886 0.004156432 -0.004922646 0.005897461 -0.001928365 0.001058352 -0.005390325 -0.010195288 0.008021542 0.001430852 0.008224438 -0.007920723 0.012824491 0.001490688 -0.001327738 0.010541844 0.003250367 -0.003421316 -0.010292122 -0.001407826 -0.006711158 0.002756618 -0.001502318 -0.007499250 0.003366422 -0.004146969 0.003038709 -0.000380183 -0.002139502 0.001099204 0.000313167 -0.011907086 0.005847691 -0.003692314 0.001409666 0.008782004 -0.004322390 -0.003342244 0.001783254 0.000083009 -0.005201583 -0.002557731 0.000871069 -0.002591526 -0.000293057 0.001425388 -0.003881113 0.000506639 -0.000811919 0.006422228 -0.001402485 0.000105898 0.005951111 0.001031491 -0.001535448 0.006621371 -0.001793874 -0.000299238 0.002432143 0.003544166 0.002358152 0.002944316 -0.000762919 0.000056384 -0.002972356 0.000839882 -0.001235002 0.004376479 -0.001376651 0.003604636 0.002968407 -0.007204831 -0.003899848 0.001490304 0.000479121 0.000355624 -0.002617077 -0.006059130 0.000915392 -0.001149531 0.000825112 -0.001037143 0.002183278 -0.002314585 0.000366402 0.001014611 0.002540865 -0.000583727 0.002707286 0.000437861 -0.003642913 0.002994308 -0.001924172 0.001978453 -0.002530239 0.001623535 -0.001360613 0.000253739 -0.000050946 0.003289497 -0.002396161 -0.000495345 0.001090826 0.000272581 0.003959323 0.000764206 0.002594987 -0.002160822 0.003344880 0.001072793 -0.000947199 0.018964475 0.005469405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.99902612824 -1023.99934951977 -0.000323391535 -1023.99934922604 0.000000293729 -1024.00005467428 -0.000705448236 -1024.00005996496 -0.000005290684 -1024.00005714916 0.000002815807 -1024.00006126380 -0.000004114641 -1024.00006132639 -0.000000062597 -1024.00006132943 -0.000000003038 -1024.00006132972 -0.000000000293 -1024.00006132970 0.000000000019 -1024.00006133 11 1.018502627071e+03 -6.832274625792e+03 2.551567130440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.877467 -14.261844 -10.103082 -10.090663 -10.086586 -10.086377 -10.075247 -10.037397 -10.036115 -10.035752 -10.033568 -10.032145 -10.026619 -10.017673 -10.009302 -10.005535 -10.004120 -10.003591 -10.002815 -9.982529 -9.975764 -9.971750 -9.968419 -9.964869 -9.956455 -1.061275 -1.052415 -0.887161 -0.880925 -0.861805 -0.857986 -0.841908 -0.804090 -0.795161 -0.776075 -0.774118 -0.767450 -0.756688 -0.736128 -0.716693 -0.692773 -0.683889 -0.679475 -0.652538 -0.644073 -0.634175 -0.612315 -0.609297 -0.598903 -0.594752 -0.585327 -0.571412 -0.561420 -0.553022 -0.550456 -0.537537 -0.524394 -0.512884 -0.509504 -0.506612 -0.504665 -0.501967 -0.497641 -0.491760 -0.486387 -0.483901 -0.480656 -0.472601 -0.470426 -0.470027 -0.463256 -0.454107 -0.449755 -0.445567 -0.438910 -0.430535 -0.423003 -0.422447 -0.421403 -0.418135 -0.411777 -0.407691 -0.402918 -0.391312 -0.388089 -0.373786 -0.358411 -0.353346 -0.327046 -0.322666 -0.287566 -0.266581 -0.144296 -0.140501 -0.113323 -0.101434 -0.094798 -0.077395 -0.072108 -0.070507 -0.066503 -0.059251 -0.057083 -0.041988 -0.033907 -0.029464 -0.021359 -0.017248 -0.009032 -0.002259 -0.001732 0.001330 0.005112 0.011895 0.017270 0.021689 0.025836 0.032235 0.035243 0.037050 0.040442 0.043150 0.044935 0.049968 0.053799 0.059703 0.062331 0.065316 0.070411 0.072477 0.072764 0.076875 0.078814 0.083073 0.087109 0.090197 0.093261 0.097812 0.099958 0.104589 0.110226 0.115665 0.118224 0.121492 0.124713 0.131213 0.133766 0.142822 0.151945 0.154573 0.159941 0.166888 0.169367 0.176796 0.180213 0.183503 0.188178 0.191500 0.192968 0.197184 0.199847 0.203666 0.209592 0.213673 0.220207 0.225493 0.227435 0.229582 0.240393 0.243518 0.251389 0.254988 0.265039 0.269973 0.272222 0.279467 0.281917 0.287786 0.290505 0.293244 0.297608 0.300853 0.305462 0.311888 0.312343 0.317658 0.323080 0.325091 0.331566 0.336116 0.341376 0.344158 0.350776 0.353071 0.359832 0.368104 0.371841 0.379583 0.385747 0.392968 0.401344 0.406898 0.410874 0.416332 0.424383 0.427894 0.440998 0.463580 0.468987 0.473747 0.486576 0.491377 0.507770 0.519161 0.524979 0.539269 0.548219 0.563880 0.568972 0.569672 0.591646 0.601365 0.610470 0.624093 0.643706 0.649154 0.673253 0.690373 0.713711 0.728697 0.746557 0.757256 0.772154 0.778747 0.808924 0.813788 0.815887 0.820324 0.829324 0.842224 0.855628 0.859311 0.874061 0.884192 0.887432 0.899942 0.902874 0.907881 0.915086 0.926064 0.934672 0.942627 0.947869 0.954340 0.959133 0.981547 0.995782 1.000011 1.005398 1.022441 1.024794 1.033686 1.035340 1.047290 1.065295 1.069461 1.077265 1.094643 1.095916 1.103635 1.121902 1.131688 1.144763 1.159919 1.183556 1.193339 1.208139 1.229348 1.248465 1.262302 1.281130 1.306218 1.315300 1.330588 1.381501 1.415593 1.431680 1.489769 1.788638 22.222380 22.235710 22.311708 22.401488 22.426175 22.428552 22.451364 22.461413 22.467765 22.476557 22.500466 22.515132 22.518182 22.529739 22.545332 22.559111 22.568698 22.571872 22.587095 22.595931 22.632103 22.680306 22.723505 31.339166 41.509565 29.115703 22.049914 15.959396 15.957071 15.956479 15.955609 15.958693 15.956720 15.956862 15.955299 15.955937 15.955555 15.957767 15.954336 15.954657 15.955808 15.954440 15.955598 15.956118 15.955108 15.954330 15.955802 15.955048 15.955859 15.956086 1.747518 2.480429 1.431160 1.442948 1.396379 1.470704 1.527840 1.541910 1.503191 1.505692 1.580840 1.544232 1.519654 1.613175 1.500810 1.498709 1.480472 1.454996 1.324021 1.400527 1.501612 1.198971 1.313973 1.425142 1.303772 1.314175 1.017099 1.213707 1.187554 1.052975 1.122628 1.180709 1.112753 1.284364 1.255208 1.194486 1.237702 1.335963 1.320948 1.270945 1.269187 1.246715 1.215881 1.301495 1.168384 1.289932 1.193187 1.281854 1.207213 1.106775 1.275951 1.122231 1.359383 1.326267 1.135044 1.430739 1.188848 1.429430 1.302350 1.581035 1.409457 1.772224 1.550839 1.143492 1.243529 1.177566 1.558217 1.458860 1.362020 1.940763 1.411623 1.552868 1.625320 1.649353 1.612896 1.714547 1.198757 1.157207 1.184427 1.360323 1.371891 1.352763 1.298410 1.267414 1.217352 1.152124 1.130232 1.370296 1.230923 1.358003 1.340993 1.311925 1.445047 1.704790 1.330170 1.120312 1.206697 1.212142 1.263348 1.298618 1.582201 1.208509 1.361524 1.409027 1.372700 1.329941 1.437870 1.318790 1.300857 1.400964 1.444830 1.312704 1.259830 1.388826 1.816170 1.437017 1.415162 1.068659 1.552477 1.271051 1.311606 1.488964 1.231776 1.355177 1.257266 1.368028 1.369376 1.657484 1.425152 1.361820 1.417105 1.434089 1.493156 1.664033 1.529887 1.588411 1.412131 1.569041 1.622173 1.431221 1.439413 1.541457 1.526029 1.651656 1.591546 1.509585 1.864706 1.603066 1.501979 1.865576 1.807143 1.678965 1.808197 2.059642 2.166622 1.843098 2.027368 1.597909 1.831469 1.614636 2.050343 1.842656 1.932348 1.872522 1.921535 1.866654 2.086314 1.741098 1.931019 2.005681 1.854809 2.101352 2.206563 2.111260 1.807016 2.002975 1.910104 1.751023 2.134192 1.958157 1.948922 2.004035 2.042737 1.997243 1.980577 2.057134 2.034471 1.714778 2.782895 2.126246 2.685893 2.273017 2.094544 2.580642 2.187375 1.903237 2.259548 2.138263 2.277879 2.419435 2.844521 2.308036 2.597662 2.634734 2.578229 2.655236 2.792809 2.900789 2.826081 2.881842 2.900139 2.928395 2.910808 2.897576 2.776314 2.936236 2.905769 2.996667 3.005899 3.011210 2.985653 3.075948 2.847350 2.774986 2.849577 2.761230 2.924918 2.847372 2.959214 2.881120 2.890122 2.743854 2.683612 2.690420 2.691377 2.637835 2.673340 2.737052 2.822292 2.727440 2.782251 2.678509 2.635547 2.691630 2.660098 2.813729 2.763581 2.710617 2.729579 2.738232 2.870568 2.834017 2.829242 2.790020 2.800435 2.975050 2.890181 3.067764 2.925779 3.293566 2.914160 3.178233 3.910166 5.405725 57.409239 57.407325 57.404476 57.411439 57.410485 57.409317 57.404282 57.405414 57.407175 57.405944 57.385139 57.404860 57.400273 57.393392 57.376246 57.385613 57.388915 57.395410 57.396704 57.396710 57.395147 57.383229 57.383684 80.067720 105.839599 1.018502627071D+03 PT24681S Sun Nov 5 22:52:08 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13227 0.85938 0.93507 0.92795 0.97542 1.28796 1.19067 0.17071 0.44320 0.38286 1.15949 0.83077 0.82870 0.80428 0.99744 0.98706 0.99884 0.17373 0.14901 0.16246 1.17446 0.81397 0.73815 0.54939 0.75602 0.92520 0.87328 0.05528 0.02753 0.04266 1.17437 0.81407 0.73289 0.64950 0.96865 0.87779 0.76449 0.24759 0.06485 0.07541 1.17424 0.81419 0.72043 0.64178 0.93673 0.83979 0.90268 0.24577 0.04979 0.12764 1.17432 0.81402 0.72735 0.67383 0.78121 0.96431 0.87814 0.02736 0.22067 0.12884 1.17422 0.81419 0.71791 0.65182 0.91159 0.84523 0.92762 0.12249 0.05922 0.19623 1.17424 0.81425 0.71975 0.63428 0.88873 0.92091 0.86585 0.11109 0.20500 0.09156 1.17425 0.81421 0.73309 0.71268 0.97943 0.73736 0.96499 0.21938 0.05115 0.21676 1.17415 0.81430 0.72009 0.72931 0.94550 0.92179 0.87746 0.24476 0.19514 0.13744 1.17426 0.81402 0.72074 0.66945 0.85320 0.91377 0.90792 0.06790 0.20133 0.16422 1.17440 0.81389 0.73652 0.65596 0.78019 0.89076 0.89294 0.04579 0.07865 0.19432 1.17434 0.81388 0.75366 0.38271 0.79986 0.89124 0.92432 0.20207 -0.12980 -0.27023 1.17433 0.81401 0.74845 0.54404 0.79478 0.91539 0.93090 0.24586 0.08442 0.21224 1.17434 0.81399 0.74994 0.56128 0.78766 0.92272 0.92373 0.19566 0.10500 0.15220 1.17440 0.81384 0.77348 0.30448 0.76717 0.90752 0.88340 -0.04712 0.06678 0.11510 1.17439 0.81411 0.75546 0.53024 0.77575 0.91380 0.93121 0.22437 0.06823 0.04980 1.17439 0.81408 0.75610 0.53468 0.76932 0.90783 0.94235 0.19658 0.00818 0.13395 1.17433 0.81393 0.75473 0.38782 0.92270 0.85137 0.83569 -0.12987 0.02691 0.10526 1.17440 0.81412 0.75663 0.53972 0.77308 0.93405 0.91023 0.20593 0.14822 -0.01796 1.17428 0.81407 0.74971 0.49937 0.94317 0.86504 0.85245 0.06351 0.16370 0.20713 1.17437 0.81403 0.75383 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0.000012904 0.000004675 0.000004109 0.000003624 0.000001495 0.000003214 0.000002049 0.000000762 306.2521999999998 AuxInfo=1/0/N:23,10,9,20,17,18,25,24,8,7,22,5,14,15,21,11,4,6,19,3,13,16,12,2,1/E:(5,6)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,19.3,21.3,22.3,24.4/rA:57ON4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s2;s3;s6;s1s11;s12;s13;s13;s1;s14;s15;s16;s17s18;s16;s19;s19;s21;s22s24;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s15;s17;s18;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000198239 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H32NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 1 1 AuxInfo=1/0/N:23,10,9,20,17,18,25,24,8,7,22,5,14,15,21,11,4,6,19,3,13,16,12,2,1/E:(5,6)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,19.3,21.3,22.3,24.4/rA:57ON4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s2;s3;s6;s1s11;s12;s13;s13;s1;s14;s15;s16;s17s18;s16;s19;s19;s21;s22s24;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s15;s17;s18;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23847.inp" -scrdir="/scratch/" chk=000198239-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 000198239 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000454 0.000095 0.063589 0.022927 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.533255e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2238.2048525702 314 728 314 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C23H32NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:23,10,9,20,17,18,25,24,8,7,22,5,14,15,21,11,4,6,19,3,13,16,12,2,1/E:(5,6)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,19.3,21.3,22.3,24.4/rA:57ON4CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s2;s3;s6;s1s11;s12;s13;s13;s1;s14;s15;s16;s17s18;s16;s19;s19;s21;s22s24;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s14;s15;s17;s18;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3520107 0.1215149 0.1063148 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= 23005 NPrTT= 115102 LenC2= 19845 LenP2D= 60649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.04D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 297 298 298 299 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1023.55682914728 -1023.68340196904 -0.126572821766 -1023.96264043543 -0.279238466386 -1023.98086744372 -0.018227008291 -1023.99714049647 -0.016273052752 -1023.99939581614 -0.002255319670 -1023.99947034184 -0.000074525703 -1023.99948124649 -0.000010904647 -1023.99989751308 -0.000416266590 -1023.99990415596 -0.000006642875 -1023.99990099480 0.000003161152 -1023.99990517599 -0.000004181185 -1023.99990525867 -0.000000082686 -1023.99990525953 -0.000000000856 -1023.99990525970 -0.000000000165 -1023.99990525972 -0.000000000029 -1023.99990526 16 1.018503477590e+03 -6.832275842450e+03 2.551567607030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523208 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= 740000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 3.38D+02 9.19D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 7.32D+01 2.29D+00. 171 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 2.48D-01 5.79D-02. 171 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 4.19D-05 5.02D-04. 83 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 7.32D-09 9.84D-06. 3 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 8.76D-13 7.51D-08. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 6.52D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 772 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.280 13.796 240.070 1.556 15.386 219.528 415.194 23.839 427.278 7.405 54.400 434.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12197.500S Sun Nov 5 23:44:10 2017 -18.87746 -14.26184 -10.10308 -10.09066 -10.08658 -10.08637 -10.07524 -10.03739 -10.03611 -10.03574 -10.03357 -10.03214 -10.02661 -10.01765 -10.00929 -10.00553 -10.00410 -10.00358 -10.00281 -9.98253 -9.97576 -9.97175 -9.96841 -9.96487 -9.95646 -1.06128 -1.05241 -0.88715 -0.88091 -0.86181 -0.85798 -0.84191 -0.80409 -0.79516 -0.77607 -0.77411 -0.76745 -0.75669 -0.73613 -0.71669 -0.69277 -0.68389 -0.67947 -0.65253 -0.64407 -0.63417 -0.61231 -0.60930 -0.59890 -0.59475 -0.58533 -0.57140 -0.56141 -0.55302 -0.55046 -0.53753 -0.52439 -0.51289 -0.50950 -0.50661 -0.50467 -0.50196 -0.49764 -0.49176 -0.48639 -0.48390 -0.48065 -0.47260 -0.47042 -0.47003 -0.46325 -0.45411 -0.44975 -0.44557 -0.43891 -0.43053 -0.42300 -0.42245 -0.42140 -0.41813 -0.41177 -0.40769 -0.40291 -0.39131 -0.38809 -0.37379 -0.35841 -0.35334 -0.32704 -0.32266 -0.28756 -0.26658 -0.14429 -0.14048 -0.11331 -0.10144 -0.09479 -0.07739 -0.07211 -0.07050 -0.06650 -0.05924 -0.05708 -0.04198 -0.03390 -0.02946 -0.02135 -0.01724 -0.00903 -0.00225 -0.00173 0.00135 0.00512 0.01190 0.01727 0.02171 0.02584 0.03224 0.03524 0.03705 0.04045 0.04316 0.04494 0.04997 0.05381 0.05971 0.06233 0.06533 0.07042 0.07248 0.07277 0.07688 0.07883 0.08308 0.08711 0.09021 0.09327 0.09782 0.09996 0.10459 0.11023 0.11567 0.11824 0.12150 0.12473 0.13122 0.13379 0.14284 0.15197 0.15460 0.15997 0.16690 0.16938 0.17682 0.18025 0.18351 0.18818 0.19151 0.19299 0.19720 0.19986 0.20368 0.20963 0.21370 0.22023 0.22551 0.22745 0.22959 0.24040 0.24354 0.25142 0.25500 0.26508 0.26997 0.27223 0.27949 0.28194 0.28781 0.29051 0.29325 0.29764 0.30087 0.30549 0.31190 0.31238 0.31768 0.32307 0.32514 0.33160 0.33613 0.34139 0.34417 0.35080 0.35308 0.35985 0.36812 0.37186 0.37960 0.38578 0.39296 0.40134 0.40691 0.41088 0.41635 0.42439 0.42791 0.44101 0.46361 0.46898 0.47376 0.48659 0.49138 0.50778 0.51917 0.52502 0.53929 0.54823 0.56386 0.56897 0.56967 0.59162 0.60136 0.61047 0.62409 0.64371 0.64916 0.67329 0.69038 0.71371 0.72872 0.74656 0.75726 0.77218 0.77879 0.80891 0.81378 0.81589 0.82032 0.82933 0.84222 0.85563 0.85931 0.87406 0.88419 0.88743 0.89995 0.90286 0.90789 0.91509 0.92606 0.93467 0.94262 0.94788 0.95434 0.95914 0.98155 0.99579 1.00001 1.00541 1.02245 1.02480 1.03370 1.03533 1.04730 1.06530 1.06946 1.07727 1.09465 1.09592 1.10364 1.12190 1.13172 1.14477 1.15993 1.18357 1.19334 1.20815 1.22933 1.24848 1.26231 1.28114 1.30624 1.31531 1.33059 1.38151 1.41560 1.43167 1.48976 1.78863 22.22239 22.23572 22.31171 22.40149 22.42618 22.42856 22.45137 22.46143 22.46777 22.47656 22.50047 22.51513 22.51819 22.52975 22.54534 22.55912 22.56870 22.57187 22.58711 22.59593 22.63211 22.68032 22.72351 31.33917 41.50957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.303976 -0.110049 0.020296 -0.363852 -0.440766 -0.373765 -0.426037 -0.416653 -0.584015 -0.735033 -0.481990 -0.226233 0.447632 -0.442723 -0.381686 0.264337 -0.230199 -0.232672 0.284905 -0.232232 -0.332064 -0.377259 -0.786809 -0.245773 -0.241358 0.251314 0.261203 0.252427 0.244068 0.235630 0.296245 0.257751 0.254989 0.253338 0.213455 0.258046 0.259026 0.268557 0.272967 0.262739 0.236439 0.244573 0.257876 0.241457 0.228837 0.241836 0.266256 0.243820 0.244200 0.248947 0.248062 0.241893 0.228419 0.230275 0.230939 0.233686 0.238702 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C C C C C C C C C C C C C C -0.303976 -0.110049 0.271610 0.149778 0.038933 0.180232 0.082290 0.054849 0.216535 0.008718 0.017343 0.002604 0.447632 -0.200887 -0.115430 0.264337 0.013621 0.011528 0.284905 0.016715 -0.084002 -0.135367 -0.097175 -0.012088 -0.002656 1.00000 5.24713369e+00 -1.25600132e+00 1.98832384e-01 2.74279534e+02 1.37956549e+01 2.40069766e+02 1.55593320e+00 1.53857154e+01 2.19527598e+02 -22.7508 -9.8991 -5.1484 -0.0004 -0.0003 0.0004 4.1294 22.5125 28.7589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.8148 22.2390 28.6446 35.6217 43.1642 52.0344 63.1037 99.3224 113.6537 123.1557 136.5255 153.0107 169.8793 202.1173 208.0134 211.9667 218.0344 229.2578 247.0626 278.0993 295.6204 320.2724 330.4361 349.6129 363.0290 389.2983 402.9194 410.0433 428.9307 439.3847 459.0509 468.2972 487.6555 509.4043 536.6894 539.1036 553.7500 568.7252 604.6039 612.0074 616.4282 679.0875 709.7818 712.5039 744.4650 745.4197 755.2360 761.6207 776.8859 811.2031 815.1595 823.5258 844.3620 845.7809 864.1523 864.4620 894.4206 921.1040 930.3223 931.2323 932.7719 980.2261 982.0464 983.3923 984.7958 986.9532 989.3350 998.0778 1007.5574 1015.0776 1021.7904 1037.8300 1046.5399 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