Gaussian 09 GINC-KIMIK2064 CBGUSER 000048094 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.2295999999998 0 1 AuxInfo=1/0/N:25,11,21,17,8,9,12,6,18,19,23,24,7,10,20,13,15,5,16,22,14,4,2,3,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,19.3,20.3,21.3,23.1/rA:58OO1ONCCCCCCCCCC3CC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s2;s14;s15;;s16;s16;s3s17;s17;s3;s18s22;s19s22;s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s20;s20;s18;s19;s21;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4462.inp" -scrdir="/scratch/" chk=000048094.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048094 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 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 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 25 25 25 13 14 14 20 22 5 7 10 6 11 26 8 27 28 9 29 30 9 31 32 33 34 12 35 36 37 38 39 13 40 41 42 43 15 16 44 45 18 19 20 21 46 47 23 50 24 51 48 49 25 52 53 23 24 54 55 56 57 58 1.4208 1.3712 1.2237 1.4267 1.3611 1.4755 1.4672 1.4602 1.5409 1.5367 1.0985 1.5257 1.0984 1.0966 1.5287 1.0968 1.0921 1.5234 1.0957 1.0961 1.0961 1.0978 1.5254 1.0971 1.0969 1.0958 1.0946 1.0939 1.5226 1.0975 1.0938 1.0964 1.0965 1.5101 1.5069 1.0969 1.0967 1.387 1.3871 1.5221 1.5261 1.0974 1.0973 1.3948 1.0863 1.3948 1.0865 1.0961 1.0977 1.5203 1.0962 1.0962 1.3949 1.3948 1.0866 1.0859 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A110 13 20 5 5 7 4 4 4 6 6 11 5 5 5 8 8 27 4 4 4 9 9 29 6 6 6 9 9 31 7 7 7 8 8 33 4 4 4 12 12 35 5 5 5 37 37 38 10 10 10 13 13 40 1 1 1 12 12 42 1 1 2 14 14 14 16 16 44 15 15 18 20 20 20 21 21 46 16 16 23 16 16 24 3 3 3 17 17 48 17 17 17 25 25 52 3 3 23 18 18 22 19 19 22 21 21 21 56 56 57 1 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 14 22 7 10 10 6 11 26 11 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 12 42 43 42 43 43 2 15 15 16 44 45 44 45 45 18 19 19 21 46 47 46 47 47 23 50 50 24 51 51 17 48 49 48 49 49 25 52 53 52 53 53 23 24 24 22 54 54 22 55 55 56 57 58 57 58 58 115.8975 117.0761 113.4059 113.1264 111.0721 109.6243 115.2311 107.6566 110.9674 106.1174 106.7541 112.5225 108.9386 110.4273 108.7336 109.6387 106.3747 111.3397 111.3698 112.5842 109.9838 104.2893 106.9629 110.3505 109.8903 110.0712 109.8737 109.7589 106.8323 111.7564 109.799 109.4455 109.6432 109.2453 106.8239 110.3106 109.7191 111.4995 108.4378 109.3501 107.4323 110.287 111.3838 112.5902 106.8432 107.4702 108.0169 111.5279 110.6985 113.0374 109.4654 105.5482 106.2947 108.8642 109.3437 109.463 109.9816 110.0702 109.1027 125.3873 109.1839 125.4288 112.9716 108.5635 108.5126 109.5379 109.6612 107.435 119.4448 119.4275 121.1277 111.6707 109.2415 109.4227 110.2223 110.2859 105.8236 119.4346 121.1299 119.4353 119.4393 121.0867 119.4721 108.8436 109.023 111.4923 110.1172 107.8809 109.4715 111.5014 109.8479 109.9219 109.2463 109.0049 107.2152 119.9668 120.0361 119.9971 120.0039 119.6738 120.3224 119.9975 117.6443 122.3354 111.009 110.9889 110.2648 108.3086 108.0766 108.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 22 22 22 20 20 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 4 4 4 11 11 11 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 4 35 35 35 36 36 36 10 10 10 40 40 40 41 41 41 1 1 1 2 2 2 14 14 44 44 45 45 15 15 19 19 15 15 18 18 21 21 21 46 46 46 47 47 47 20 20 20 46 46 46 47 47 47 16 16 50 50 16 16 51 51 17 17 17 52 52 52 53 53 53 3 3 24 24 3 3 23 23 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 13 13 13 14 14 20 20 20 22 22 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 24 24 24 24 12 42 43 2 15 17 48 49 23 24 6 11 26 6 11 26 9 29 30 9 29 30 12 35 36 12 35 36 8 27 28 8 27 28 8 27 28 37 38 39 37 38 39 37 38 39 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 7 33 34 13 40 41 13 40 41 13 40 41 1 42 43 1 42 43 1 42 43 16 44 45 16 44 45 18 19 18 19 18 19 23 50 23 50 24 51 24 51 3 48 49 3 48 49 3 48 49 25 52 53 25 52 53 25 52 53 22 54 22 54 22 55 22 55 56 57 58 56 57 58 56 57 58 18 54 18 54 19 55 19 55 179.9995 -59.8239 59.6432 0.0048 -179.9505 150.8171 -89.0453 31.9322 -150.0054 30.0421 56.9522 -69.0625 171.9633 -175.3946 58.5907 -60.3835 -57.5322 65.6201 -174.2434 173.7538 -63.0938 57.0427 169.6967 50.2961 -68.6002 -61.4399 179.1595 60.2633 -54.4938 66.1615 -177.3609 73.9165 -165.4283 -48.9507 -170.4845 -49.8292 66.6484 178.1814 -63.3614 58.151 52.8588 171.3159 -67.1717 -62.3447 56.1124 177.6248 52.6835 174.0009 -68.609 -68.0895 53.2279 170.618 175.9919 -62.6907 54.6995 54.2283 176.1228 -66.9202 -69.713 52.1815 169.1385 175.8951 -62.2104 54.7466 -51.8923 -173.8763 69.3723 -173.2195 64.7964 -51.955 69.5856 -52.3984 -169.1498 -179.1085 -56.9683 62.1494 -58.9336 63.2066 -177.6758 57.9239 -179.936 -60.8183 179.3599 59.5784 -60.6591 56.5119 -63.2696 176.4929 -57.5189 -177.3004 62.4621 -178.447 -56.7434 59.7289 1.5976 123.3012 -120.2265 -90.0464 89.9941 148.8006 -31.1589 31.1291 -148.8304 -179.9613 0.1677 -0.0025 -179.8735 179.9655 -0.5383 0.0067 179.5029 -179.3467 61.1949 -58.2237 -57.1617 -176.62 63.9613 58.2623 -61.196 179.3853 178.235 -60.5093 57.2336 56.6151 177.8707 -64.3864 -59.8701 61.3856 179.1285 0.0006 -179.9653 179.8738 -0.0921 -0.0089 178.2958 -179.5134 -1.2087 -60.3486 60.1658 179.9085 178.0462 -61.4395 58.3033 61.1865 -178.2992 -58.5564 -179.9555 0.0102 -0.0029 179.9627 179.9597 1.7371 0.0071 -178.2155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 333 348 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 58 58 58 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= 23436 NPrTT= 117027 LenC2= 15080 LenP2D= 46052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.37D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00137 0.00211 0.00268 0.00353 0.00365 0.00495 0.00539 0.00599 0.00617 0.00704 0.00740 0.00951 0.01106 0.01664 0.01694 0.01825 0.02152 0.02158 0.02165 0.02176 0.02203 0.02216 0.02255 0.02299 0.02420 0.02766 0.03052 0.03618 0.03654 0.03856 0.04010 0.04347 0.04497 0.04563 0.04683 0.04843 0.04904 0.04914 0.04968 0.04985 0.05101 0.05286 0.05346 0.05416 0.05557 0.05560 0.05611 0.05627 0.05642 0.05717 0.05825 0.05978 0.06124 0.06221 0.06447 0.07055 0.07939 0.08015 0.08116 0.08237 0.08288 0.08345 0.08663 0.09291 0.09492 0.10137 0.10330 0.11156 0.11339 0.12032 0.12113 0.12174 0.12212 0.12852 0.13362 0.13683 0.13762 0.14070 0.15188 0.15806 0.15961 0.15992 0.15999 0.16000 0.16004 0.16017 0.16045 0.16073 0.16112 0.18018 0.19370 0.21071 0.21158 0.21742 0.21912 0.21974 0.22063 0.22330 0.22820 0.23269 0.23932 0.24145 0.24594 0.24903 0.25227 0.25702 0.27442 0.28012 0.28831 0.28976 0.29158 0.29430 0.29715 0.30011 0.30232 0.30375 0.30872 0.31369 0.32483 0.32699 0.33738 0.33865 0.33907 0.33940 0.33966 0.33984 0.33990 0.34013 0.34018 0.34032 0.34056 0.34057 0.34073 0.34088 0.34097 0.34109 0.34117 0.34130 0.34169 0.34182 0.34218 0.34258 0.34286 0.34294 0.34313 0.34375 0.34454 0.34523 0.34786 0.35206 0.35233 0.35260 0.35531 0.35712 0.35794 0.36753 0.39555 0.42147 0.42795 0.43658 0.46663 0.47052 0.47608 0.48755 0.50581 0.54711 0.92779 RFO step: Lambda=-3.65613474D-08. 1 2 3 0.00127900 0.00000110 0.00000000 0.00000045 0.00000002 0.00000002 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 A110 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 2.82494 2.64416 2.36381 2.78560 2.65327 2.82818 2.80515 2.79893 2.93238 2.94537 2.09652 2.92190 2.09273 2.09234 2.91491 2.11863 2.08878 2.91903 2.09123 2.09518 2.09245 2.09243 2.92466 2.09388 2.11841 2.08966 2.08932 2.08674 2.88962 2.08701 2.08912 2.09080 2.08996 2.88885 2.87513 2.08341 2.09824 2.68625 2.67073 2.89164 2.92237 2.09199 2.09159 2.65560 2.06855 2.67390 2.07327 2.09894 2.09929 2.91749 2.09635 2.09617 2.67956 2.67632 2.06798 2.06720 2.09023 2.09015 2.08855 2.02764 2.05695 1.98300 1.98906 1.97701 1.90225 2.00225 1.84870 1.95559 1.87601 1.87165 1.95895 1.88613 1.90741 1.89915 1.93185 1.87802 1.93770 1.95257 1.89259 1.90915 1.91021 1.85961 1.91892 1.91913 1.92400 1.92732 1.91395 1.85980 1.93248 1.91087 1.89613 1.93326 1.90960 1.88037 1.96078 1.88383 1.95575 1.89675 1.90541 1.85747 1.92003 1.94078 1.96044 1.87748 1.88021 1.88187 1.93902 1.90471 1.92655 1.92648 1.89800 1.86783 1.87167 1.88413 1.89624 1.96195 1.96152 1.88596 2.14762 1.91768 2.21716 2.00076 1.88840 1.84775 1.94360 1.92101 1.85436 2.11659 2.10275 2.06368 1.95739 1.89884 1.90260 1.91820 1.91945 1.86489 2.11128 2.08624 2.08551 2.12217 2.08607 2.07494 1.86926 1.91355 1.91326 1.93798 1.93525 1.89447 1.96081 1.91228 1.91077 1.90976 1.91021 1.85711 2.01497 2.17636 2.09186 2.09596 2.11803 2.06919 2.08140 2.08441 2.11738 1.93670 1.93661 1.94440 1.87860 1.88243 1.88248 2.88919 -1.27616 0.76501 0.02257 -3.08090 3.12548 -1.05339 1.02461 -3.13167 0.00769 0.99723 -1.21141 3.01102 -2.98594 1.08860 -0.97214 -1.01866 1.11958 -3.11778 2.95865 -1.18629 0.85952 2.62436 0.53350 -1.50610 -1.35591 2.83642 0.79682 -0.96198 1.13226 -3.11206 1.27314 -2.91581 -0.87694 -2.95811 -0.86386 1.17500 -3.06824 -0.99011 1.12071 1.03404 3.11217 -1.06019 -1.02051 1.05763 -3.11474 0.95436 3.07998 -1.15775 -1.13230 0.99332 3.03878 3.09064 -1.06693 0.97853 0.97090 3.10738 -1.12655 -1.19230 0.94418 2.99343 3.05954 -1.08716 0.96209 -0.94102 -3.06439 1.14836 -3.06175 1.09806 -0.97237 1.17712 -0.94626 -3.01668 3.03872 -1.11636 0.93174 -1.16115 0.96697 3.01506 0.85806 2.98617 -1.24892 3.13608 1.06797 -1.06438 1.02069 -1.04742 3.10342 -1.02338 -3.09149 1.05935 -2.58747 -0.40706 1.57484 0.59415 2.77456 -1.52673 -1.06544 2.09575 3.06667 -0.05531 1.01486 -2.10713 -3.11586 0.04485 0.00656 -3.11592 3.11651 -0.02370 -0.00606 3.13691 -3.11996 1.07452 -1.03315 -0.99428 -3.08299 1.09252 1.03337 -1.05534 3.12017 3.13689 -1.01968 1.01076 1.02232 -3.13425 -1.10381 -1.02608 1.10054 3.13098 -0.00145 -3.14126 3.12104 -0.01877 0.00044 -3.14149 3.14066 -0.00127 -1.04737 1.04035 3.13808 3.10777 -1.08770 1.01004 1.07907 -3.11639 -1.01866 3.13514 -0.00819 -0.00433 3.13552 -3.13445 0.00749 0.00482 -3.13643 0.00001 0.00002 -0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 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0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00010 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00003 0.00006 0.00008 -0.00009 -0.00006 0.00008 0.00000 0.00002 0.00006 -0.00008 0.00004 0.00002 0.00004 -0.00010 0.00007 -0.00006 -0.00001 0.00010 -0.00002 -0.00001 -0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00010 -0.00003 -0.00008 0.00001 0.00003 -0.00006 0.00000 0.00004 0.00009 -0.00003 -0.00004 -0.00003 -0.00010 0.00003 0.00006 0.00000 0.00005 0.00012 0.00000 -0.00016 -0.00014 0.00014 0.00003 -0.00010 -0.00004 -0.00006 -0.00002 0.00014 0.00007 0.00003 -0.00008 0.00005 0.00001 -0.00002 -0.00005 0.00006 0.00005 -0.00007 -0.00002 0.00001 0.00001 0.00007 -0.00002 -0.00009 0.00006 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-0.00051 -0.00070 -0.00063 -0.00050 -0.00068 -0.00067 -0.00055 -0.00073 -0.00074 -0.00067 -0.00078 -0.00087 -0.00081 -0.00092 0.00021 0.00019 0.00018 0.00016 0.00020 0.00018 0.00005 0.00007 0.00006 0.00009 0.00010 -0.00004 0.00008 -0.00006 -0.00052 -0.00041 -0.00049 -0.00041 -0.00029 -0.00037 -0.00046 -0.00034 -0.00043 -0.00034 -0.00030 -0.00033 -0.00041 -0.00037 -0.00040 -0.00043 -0.00039 -0.00042 -0.00017 0.00006 -0.00020 0.00003 -0.00011 -0.00005 0.00003 0.00008 -0.00045 -0.00040 -0.00043 -0.00048 -0.00043 -0.00046 -0.00042 -0.00037 -0.00040 0.00038 0.00016 0.00014 -0.00008 -0.00027 -0.00032 0.00000 -0.00006 2.82501 2.64423 2.36378 2.78573 2.65335 2.82817 2.80516 2.79889 2.93232 2.94535 2.09654 2.92187 2.09274 2.09232 2.91483 2.11860 2.08877 2.91903 2.09122 2.09519 2.09245 2.09241 2.92472 2.09387 2.11837 2.08964 2.08930 2.08674 2.88958 2.08702 2.08909 2.09079 2.08995 2.88882 2.87504 2.08341 2.09824 2.68627 2.67071 2.89162 2.92231 2.09198 2.09159 2.65559 2.06854 2.67388 2.07327 2.09894 2.09926 2.91746 2.09634 2.09619 2.67958 2.67632 2.06797 2.06717 2.09022 2.09014 2.08854 2.02769 2.05695 1.98303 1.98912 1.97709 1.90216 2.00219 1.84879 1.95559 1.87602 1.87171 1.95887 1.88617 1.90743 1.89919 1.93175 1.87809 1.93764 1.95257 1.89270 1.90914 1.91020 1.85959 1.91895 1.91907 1.92400 1.92733 1.91394 1.85981 1.93245 1.91098 1.89610 1.93318 1.90961 1.88041 1.96072 1.88383 1.95579 1.89684 1.90538 1.85743 1.92000 1.94068 1.96047 1.87754 1.88021 1.88192 1.93914 1.90471 1.92639 1.92634 1.89814 1.86786 1.87157 1.88409 1.89617 1.96193 1.96167 1.88603 2.14765 1.91760 2.21722 2.00077 1.88838 1.84770 1.94366 1.92106 1.85429 2.11657 2.10276 2.06369 1.95746 1.89883 1.90251 1.91826 1.91942 1.86490 2.11128 2.08621 2.08554 2.12217 2.08602 2.07499 1.86922 1.91349 1.91326 1.93794 1.93536 1.89450 1.96085 1.91228 1.91080 1.90977 1.91017 1.85708 2.01493 2.17638 2.09187 2.09594 2.11810 2.06914 2.08140 2.08444 2.11735 1.93672 1.93666 1.94435 1.87861 1.88244 1.88246 2.88872 -1.27674 0.76446 0.02251 -3.08109 3.12474 -1.05423 1.02376 -3.13135 0.00826 0.99739 -1.21113 3.01121 -2.98556 1.08910 -0.97175 -1.01875 1.11943 -3.11789 2.95836 -1.18665 0.85921 2.62397 0.53304 -1.50654 -1.35610 2.83615 0.79657 -0.96212 1.13216 -3.11204 1.27285 -2.91606 -0.87707 -2.95830 -0.86403 1.17496 -3.06745 -0.98933 1.12151 1.03501 3.11313 -1.05922 -1.01960 1.05852 -3.11383 0.95449 3.08012 -1.15764 -1.13220 0.99343 3.03886 3.09068 -1.06688 0.97855 0.97087 3.10730 -1.12655 -1.19227 0.94416 2.99349 3.05960 -1.08715 0.96218 -0.94108 -3.06451 1.14825 -3.06178 1.09798 -0.97244 1.17708 -0.94635 -3.01677 3.03908 -1.11608 0.93196 -1.16075 0.96727 3.01531 0.85844 2.98646 -1.24868 3.13544 1.06746 -1.06507 1.02006 -1.04792 3.10273 -1.02405 -3.09204 1.05862 -2.58821 -0.40773 1.57405 0.59328 2.77375 -1.52764 -1.06523 2.09595 3.06685 -0.05515 1.01506 -2.10695 -3.11581 0.04492 0.00662 -3.11583 3.11661 -0.02374 -0.00598 3.13686 -3.12048 1.07412 -1.03364 -0.99469 -3.08328 1.09214 1.03291 -1.05568 3.11975 3.13655 -1.01998 1.01043 1.02191 -3.13462 -1.10421 -1.02650 1.10014 3.13056 -0.00163 -3.14120 3.12083 -0.01874 0.00033 -3.14154 3.14069 -0.00118 -1.04782 1.03995 3.13765 3.10729 -1.08812 1.00957 1.07866 -3.11676 -1.01906 3.13553 -0.00803 -0.00419 3.13544 -3.13471 0.00716 0.00482 -3.13649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.005085 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.058026e-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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 25 25 25 13 14 14 20 22 5 7 10 6 11 26 8 27 28 9 29 30 9 31 32 33 34 12 35 36 37 38 39 13 40 41 42 43 15 16 44 45 18 19 20 21 46 47 23 50 24 51 48 49 25 52 53 23 24 54 55 56 57 58 1.4949 1.3992 1.2509 1.4741 1.404 1.4966 1.4844 1.4811 1.5517 1.5586 1.1094 1.5462 1.1074 1.1072 1.5425 1.1211 1.1053 1.5447 1.1066 1.1087 1.1073 1.1073 1.5477 1.108 1.121 1.1058 1.1056 1.1043 1.5291 1.1044 1.1055 1.1064 1.106 1.5287 1.5215 1.1025 1.1103 1.4215 1.4133 1.5302 1.5465 1.107 1.1068 1.4053 1.0946 1.415 1.0971 1.1107 1.1109 1.5439 1.1093 1.1092 1.418 1.4162 1.0943 1.0939 1.1061 1.1061 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A110 13 20 5 5 7 4 4 4 6 6 11 5 5 5 8 8 27 4 4 4 9 9 29 6 6 6 9 9 31 7 7 7 8 8 33 4 4 4 12 12 35 5 5 5 37 37 38 10 10 10 13 13 40 1 1 1 12 12 42 1 1 2 14 14 14 16 16 44 15 15 18 20 20 20 21 21 46 16 16 23 16 16 24 3 3 3 17 17 48 17 17 17 25 25 52 3 3 23 18 18 22 19 19 22 21 21 21 56 56 57 1 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 14 22 7 10 10 6 11 26 11 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 12 42 43 42 43 43 2 15 15 16 44 45 44 45 45 18 19 19 21 46 47 46 47 47 23 50 50 24 51 51 17 48 49 48 49 49 25 52 53 52 53 53 23 24 24 22 54 54 22 55 55 56 57 58 57 58 58 116.1753 117.8544 113.6177 113.9645 113.2741 108.9908 114.7203 105.9227 112.0472 107.4873 107.2375 112.2396 108.0673 109.2863 108.8134 110.6866 107.6026 111.022 111.8742 108.4376 109.3864 109.4467 106.5476 109.9459 109.9578 110.2369 110.4272 109.6612 106.559 110.7232 109.485 108.6401 110.7675 109.4123 107.7375 112.3444 107.9354 112.0562 108.6756 109.1721 106.4254 110.0097 111.1986 112.3249 107.5715 107.728 107.823 111.0976 109.1318 110.383 110.379 108.7476 107.0186 107.2388 107.9528 108.6463 112.4116 112.387 108.0574 123.0497 109.875 127.0342 114.6349 108.1975 105.8684 111.3603 110.0657 106.2468 121.2717 120.4787 118.2404 112.1501 108.7958 109.0107 109.9047 109.9766 106.8506 120.9672 119.5327 119.4912 121.5914 119.5232 118.8854 107.1006 109.6381 109.6218 111.038 110.8817 108.5452 112.3464 109.5653 109.4791 109.4212 109.4472 106.4046 115.4493 124.6961 119.8546 120.0897 121.3543 118.5559 119.2552 119.4278 121.317 110.9648 110.9596 111.4059 107.6361 107.8555 107.8583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 22 22 22 20 20 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 4 4 4 11 11 11 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 4 35 35 35 36 36 36 10 10 10 40 40 40 41 41 41 1 1 1 2 2 2 14 14 44 44 45 45 15 15 19 19 15 15 18 18 21 21 21 46 46 46 47 47 47 20 20 20 46 46 46 47 47 47 16 16 50 50 16 16 51 51 17 17 17 52 52 52 53 53 53 3 3 24 24 3 3 23 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 13 13 13 14 14 20 20 20 22 22 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 24 24 24 12 42 43 2 15 17 48 49 23 24 6 11 26 6 11 26 9 29 30 9 29 30 12 35 36 12 35 36 8 27 28 8 27 28 8 27 28 37 38 39 37 38 39 37 38 39 9 31 32 9 31 32 9 31 32 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 7 33 34 13 40 41 13 40 41 13 40 41 1 42 43 1 42 43 1 42 43 16 44 45 16 44 45 18 19 18 19 18 19 23 50 23 50 24 51 24 51 3 48 49 3 48 49 3 48 49 25 52 53 25 52 53 25 52 53 22 54 22 54 22 55 22 55 56 57 58 56 57 58 56 57 58 18 54 18 54 19 55 19 165.5384 -73.1186 43.8318 1.2932 -176.5227 179.0768 -60.3547 58.7057 -179.4314 0.4406 57.1369 -69.4088 172.519 -171.0819 62.3724 -55.6998 -58.3649 64.1474 -178.6357 169.518 -67.9697 49.2471 150.3646 30.5675 -86.293 -77.6879 162.5151 45.6546 -55.1176 64.8736 -178.308 72.9453 -167.0635 -50.2451 -169.487 -49.4958 67.3226 -175.7972 -56.7291 64.2122 59.2462 178.3144 -60.7444 -58.4706 60.5975 -178.4612 54.6806 176.4696 -66.3345 -64.8757 56.9133 174.1092 177.0806 -61.1303 56.0655 55.6283 178.0399 -64.5468 -68.314 54.0976 171.5109 175.2985 -62.2899 55.1234 -53.9164 -175.5769 65.7965 -175.4254 62.9141 -55.7126 67.4439 -54.2166 -172.8433 174.1056 -63.9625 53.3847 -66.5287 55.4031 172.7503 49.1632 171.0951 -71.5578 179.6841 61.19 -60.9844 58.4813 -60.0128 177.8128 -58.6353 -177.1293 60.6962 -148.2509 -23.3228 90.2316 34.0425 158.9706 -87.475 -61.0453 120.0779 175.7075 -3.1693 58.1474 -120.7294 -178.5255 2.5695 0.3757 -178.5292 178.563 -1.3579 -0.3472 179.7319 -178.7603 61.5656 -59.1953 -56.9683 -176.6424 62.5967 59.2078 -60.4663 178.7728 179.7306 -58.4234 57.9123 58.5748 -179.5793 -63.2435 -58.7899 63.056 179.3918 -0.0832 -179.9807 178.8222 -1.0753 0.0251 -179.994 179.9465 -0.0726 -60.01 59.6075 179.7988 178.0621 -62.3204 57.8708 61.8264 -178.556 -58.3648 179.6304 -0.4692 -0.2482 179.6522 -179.5906 0.4289 0.2762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 AuxInfo=1/0/N:25,11,21,17,8,9,12,6,18,19,23,24,7,10,20,13,15,5,16,22,14,4,2,3,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,19.3,20.3,21.3,23.1/rA:58OO1ONCCCCCCCCCC3CC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s2;s14;s15;;s16;s16;s3s17;s17;s3;s18s22;s19s22;s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s20;s20;s18;s19;s21;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1677634 0.0388348 0.0386303 -9.95136 -9.94441 -9.94156 -9.91755 -9.91345 -9.90543 -9.90412 -9.89906 -9.89544 -9.89530 -9.89259 -9.89215 -9.89065 -9.88897 -9.88662 -9.88041 -9.88019 -9.87953 -9.87803 -9.87447 -1.02663 -0.98221 -0.94639 -0.84772 -0.78464 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-0.21445 -0.24015 0.03698 -0.07889 -0.27858 -0.18532 0.43351 0.24042 -0.37576 0.29887 0.26577 0.30328 0.38512 -0.06607 -0.33892 0.41388 0.07834 -0.12157 -0.06303 -0.06067 0.07848 -0.20275 -0.03393 0.02668 0.46920 -0.13393 0.02200 0.01559 0.04487 0.04006 -0.06070 0.01952 -0.14000 -0.13176 -0.21795 0.05054 0.20449 -0.30577 -0.00268 0.18901 -0.85956 -0.28688 -0.27771 0.15234 -0.09677 -0.19900 -0.20940 0.35064 0.71194 0.15300 0.02822 0.38842 0.23900 0.40401 -0.13235 -0.16978 -0.15251 0.01214 -0.02391 0.01294 0.02262 -0.14101 -0.22694 -0.01069 -0.02512 0.01155 0.00070 1.97068 -0.02464 -0.01206 0.11164 -0.02456 -0.07406 -0.02242 -0.04992 -0.00301 0.23388 -0.02310 -0.28946 -0.91331 -1.53289 -0.06804 -0.65962 -0.13984 -0.05793 0.02487 -0.10374 -0.00025 0.14841 0.00907 -0.00129 0.00515 -0.02233 -0.01272 0.02103 0.00999 0.03270 0.00302 -0.00034 -0.01829 0.01993 0.11519 -0.00538 -0.00595 0.00274 -0.08288 -0.00146 0.00590 -0.00015 0.04095 -0.01447 -0.00062 0.00173 -0.02555 -0.10990 0.00182 0.00425 -0.04209 -0.00307 -0.00065 0.00002 -0.00792 0.00606 -0.00033 -0.00027 -0.00099 0.00797 1 O 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 N 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 58 H 1S 2S 1 0.8093 -1.1955 -1.3695 1.9899 -125.1853 -153.3946 -150.1432 3.2943 14.5495 -6.3754 17.7224 -10.4869 -7.2355 3.2943 14.5495 -6.3754 -95.3312 -2.4949 6.6904 4.6135 25.6246 -42.8132 -22.2050 -6.1103 -1.6069 10.0418 -33097.2700 -889.5109 -671.0901 -70.0716 428.5571 -28.8092 -12.2493 -113.7348 -15.2291 -5917.6876 -6009.2769 -260.3093 -90.8971 -47.1434 -5.3542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:25,11,21,17,8,9,12,6,18,19,23,24,7,10,20,13,15,5,16,22,14,4,2,3,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,19.3,20.3,21.3,23.1/rA:58OO1ONCCCCCCCCCC3CC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s2;s14;s15;;s16;s16;s3s17;s17;s3;s18s22;s19s22;s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s20;s20;s18;s19;s21;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9136193 0.0375232 0.0373826 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= 275 276 276 276 276 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 23436 NPrTT= 117027 LenC2= 14875 LenP2D= 45221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.17D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 58 MxSgA2= 58. 1 Closed 1 0 1 -1098.38115838203 -1098.46178289667 -0.080624514642 -1098.79587247552 -0.334089578848 -1097.35367675964 1.442195715877 -1098.79773641737 -1.444059657727 -1098.95960292787 -0.161866510503 -1098.96060508414 -0.001002156268 -1098.96116547933 -0.000560395185 -1098.96122670696 -0.000061227634 -1098.96123178148 -0.000005074522 -1098.96120554994 0.000026231547 -1098.96120867593 -0.000003125989 -1098.96120756402 0.000001111901 -1098.96120909566 -0.000001531638 -1098.96120915115 -0.000000055490 -1098.96120915360 -0.000000002446 -1098.96120915375 -0.000000000148 -1098.96120915380 -0.000000000055 -1098.96120915 18 1.095047441066e+03 -6.593073784429e+03 2.382592767407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322026 IEndB= 322026 NGot= 402653184 MDV= 402447971 LenX= 402447971 LenY= 402347674 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. 3.18417999e-01 -4.70331948e-01 -5.38788225e-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 58 8 8 8 7 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 1 -0.005619899 -0.022792609 -0.009271615 -0.000834703 0.036114673 0.016113121 -0.015088083 -0.003250152 0.031361557 -0.001979765 -0.003884661 -0.006094824 0.011337419 0.001753586 -0.004867114 0.001228445 -0.000357468 -0.004505601 0.010616632 -0.011497573 -0.007270361 0.003097582 -0.000891158 0.000214816 0.004360019 -0.001544674 0.000530209 -0.006245946 -0.006503815 -0.007829159 -0.000131278 0.003228547 0.004955885 -0.015369248 -0.002288101 -0.000008776 0.028243801 0.019756027 0.001951704 -0.013993303 -0.027973927 -0.010962873 -0.007575492 -0.003664611 -0.001547464 0.030636792 -0.009943850 -0.007991419 0.003107587 0.002994542 0.003505573 -0.009205421 0.000735310 0.009912093 -0.007838338 0.004847183 -0.005029527 -0.019767482 0.002203034 -0.008769929 0.000551793 0.000159520 0.002164035 0.010074243 0.001270727 -0.007894996 -0.002356121 -0.003952436 0.017609810 0.007424664 0.005437809 -0.017602251 -0.005171146 -0.000238542 -0.002508194 -0.004989421 0.004435010 -0.004701576 -0.002907012 -0.001268936 -0.005759785 0.003679962 0.006452080 0.000996930 0.001674546 0.001268840 0.014873076 -0.010066616 0.002308343 -0.001213487 0.006479272 -0.002769178 -0.002289099 0.002625813 0.001214674 0.007584526 -0.000461857 -0.006336369 0.004705814 -0.002880316 -0.000671785 -0.005923903 0.001525344 0.006442237 -0.003776027 -0.002231040 0.004280959 0.014298212 0.005135615 0.003328731 -0.001074827 -0.005341766 0.003507154 0.003077581 0.001291128 -0.004431819 0.005207561 0.002167986 0.000710994 -0.005562060 0.004378362 -0.005326545 0.003782600 -0.002558311 0.008299257 -0.000359663 -0.001034225 0.004914520 0.006451780 0.004773087 -0.003021899 -0.004488142 0.004845026 -0.005376596 0.000659440 0.000911337 -0.006401130 0.001808366 -0.002091830 0.005175543 0.003866985 -0.000541019 0.007192929 -0.007106961 0.005719345 -0.003629150 -0.005701618 0.004070806 -0.003095172 0.003768314 0.003826503 0.000786638 -0.005107686 0.000995492 0.006805199 -0.004443732 0.003418959 -0.004358844 -0.006304738 -0.005417579 0.000059575 0.003843284 -0.005895699 0.002557205 -0.001894282 -0.000978817 -0.006183220 0.003422565 -0.002992065 0.003936018 0.005237655 -0.006633763 -0.000522641 -0.004041804 0.036114673 0.008247721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1098.98827681201 -1098.98856776372 -0.000290951715 -1098.98856712471 0.000000639014 -1098.98884944711 -0.000282322401 -1098.98885049660 -0.000001049495 -1098.98884924018 0.000001256426 -1098.98885221209 -0.000002971909 -1098.98885232462 -0.000000112533 -1098.98885232809 -0.000000003469 -1098.98885232834 -0.000000000253 -1098.98885232838 -0.000000000042 -1098.98885233 11 1.093333676588e+03 -6.514899976178e+03 2.344661204991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322026 IEndB= 322026 NGot= 402653184 MDV= 402447971 LenX= 402447971 LenY= 402347674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801655 -18.782542 -18.756723 -13.980847 -10.025072 -9.956428 -9.950747 -9.948824 -9.923218 -9.920635 -9.915281 -9.911938 -9.908183 -9.903115 -9.900456 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15.954322 15.957078 15.958449 15.957715 15.957452 15.957728 15.956730 2.488443 2.525535 2.815993 1.673338 1.518450 1.437854 1.407743 1.496476 1.523655 1.434521 1.577183 1.554160 1.625841 1.523508 1.562339 1.518130 1.484163 1.422613 1.429555 1.451541 1.350819 1.423806 1.667673 1.437491 1.301158 1.256644 1.261780 1.113788 0.930113 1.308684 1.390501 1.345964 1.226577 1.346391 1.267112 1.034413 1.496113 1.280959 1.280141 1.160282 1.137815 1.292066 1.170617 1.185200 1.193386 1.210926 1.415508 1.342343 1.361815 1.337269 1.438202 1.196979 1.270824 1.491477 1.348013 1.598998 1.403966 1.424860 1.257347 1.060484 1.171479 1.990338 1.359707 1.518062 1.405614 2.248742 2.055184 1.498850 1.710885 1.721062 2.176078 1.455400 1.674194 2.146126 1.953665 1.115477 1.116106 1.077584 1.105256 1.235280 1.057147 1.471784 1.184364 1.085810 1.218867 1.369365 1.181780 1.166078 1.130285 1.317304 1.290737 1.558631 1.340009 1.301880 1.201168 1.299416 1.032633 1.263695 1.366156 1.285363 1.296826 1.213108 1.263264 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2.971935 2.915259 2.900861 3.018896 2.840463 3.026536 3.009995 2.958213 2.949223 2.955294 2.905648 2.581866 2.875207 2.975596 2.747624 2.919178 2.768991 2.744474 2.590818 2.666109 2.662309 2.716759 2.608821 2.705375 2.637208 2.685988 2.617115 2.669843 2.701974 2.741410 2.621083 2.777834 2.700016 2.745541 2.707383 2.752898 2.815896 2.677959 2.709356 2.728201 2.789198 2.811345 2.838744 2.783000 2.794310 2.910490 3.049284 2.984251 3.998592 5.054024 5.265252 5.366501 57.409376 57.401112 57.409636 57.411378 57.411450 57.407828 57.412129 57.405948 57.407994 57.401501 57.403990 57.400765 57.389181 57.385837 57.381005 57.377375 57.380163 57.378911 57.382621 57.397697 57.383157 80.071852 105.849966 105.841798 105.841701 1.093333676588D+03 PT16612.200S 2017-05-13T15:23:49.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 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 N 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|58 H 1S|2S 1.13230 0.85934 0.94748 0.87568 1.00384 1.20259 1.25435 0.12866 0.37707 0.44174 1.13249 0.85918 0.97586 0.84525 1.29776 1.08000 1.01798 0.42340 0.23524 0.33526 1.13219 0.85949 0.93563 0.88766 1.01905 1.30355 1.16036 0.17942 0.44266 0.32450 1.15933 0.83088 0.82565 0.76878 0.90804 0.92618 1.20320 0.05081 0.04646 0.34418 1.17435 0.81410 0.73203 0.55643 0.83564 0.87015 0.89241 0.02149 0.06557 0.09446 1.17426 0.81417 0.72401 0.62698 0.88582 0.88396 0.90710 0.11577 0.11240 0.18182 1.17425 0.81419 0.73051 0.61589 0.92653 0.84401 0.89445 0.12606 0.08037 0.16604 1.17424 0.81425 0.72426 0.60234 0.89288 0.87601 0.91321 0.15080 0.08927 0.19016 1.17424 0.81421 0.72427 0.60872 0.86599 0.89429 0.92089 0.06371 0.15536 0.19554 1.17427 0.81418 0.73285 0.61318 0.82462 0.90201 0.93514 0.02170 0.14309 0.19550 1.17420 0.81433 0.72460 0.68135 0.92092 0.91433 0.89653 0.23641 0.24731 0.15396 1.17421 0.81414 0.72434 0.61152 0.85743 0.90101 0.93561 0.06096 0.14922 0.20589 1.17430 0.81418 0.74419 0.59959 0.80053 0.86140 0.96630 0.02735 0.10551 0.18577 1.17458 0.81397 0.80684 0.21133 0.83548 0.87794 0.75347 0.04472 0.07662 0.15419 1.17416 0.81407 0.72112 0.73150 0.88135 0.90351 0.94268 0.10678 0.18991 0.25410 1.17430 0.81399 0.75349 0.34870 0.88567 0.82557 0.91231 -0.10598 0.07575 -0.21909 1.17425 0.81417 0.72715 0.60039 0.85983 0.93163 0.89220 0.04505 0.20819 0.13241 1.17435 0.81402 0.75348 0.52508 0.91351 0.80902 0.91412 0.10964 0.24557 0.12291 1.17434 0.81398 0.75097 0.54047 0.91438 0.80191 0.92093 0.10667 0.20441 0.18682 1.17434 0.81413 0.74641 0.60762 0.84364 0.96964 0.80363 0.05657 0.19642 0.09685 1.17425 0.81430 0.72567 0.58709 0.86854 0.92393 0.88709 0.05135 0.17993 0.13821 1.17437 0.81399 0.77713 0.26378 0.79149 0.83511 0.94734 -0.02059 0.10930 -0.04083 1.17431 0.81407 0.74906 0.53162 0.91777 0.80877 0.92153 0.07803 0.20763 0.18539 1.17427 0.81407 0.74802 0.51941 0.92260 0.82735 0.91117 0.06743 0.25143 0.14104 1.17422 0.81434 0.72684 0.67113 0.88152 0.92287 0.91934 0.14363 0.22418 0.21433 0.52433 0.25537 0.51740 0.26905 0.51890 0.28642 0.52190 0.29678 0.52406 0.26276 0.52017 0.26418 0.52012 0.27605 0.51908 0.28646 0.51678 0.27379 0.52027 0.26517 0.52171 0.30003 0.51355 0.26211 0.51720 0.25371 0.51664 0.25828 0.51385 0.25463 0.51990 0.26054 0.51864 0.26646 0.51808 0.26623 0.51099 0.23713 0.51095 0.23755 0.51569 0.27611 0.51616 0.26979 0.52205 0.27330 0.51886 0.27811 0.52082 0.24053 0.52133 0.24289 0.51893 0.28212 0.51899 0.28521 0.51641 0.23273 0.52092 0.22870 0.51525 0.27058 0.51510 0.27072 0.51587 0.26537 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 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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|58 H 1S|2S 1.13243 0.85925 0.95375 0.89629 1.00786 1.19822 1.20279 0.19486 0.41075 0.40675 1.13253 0.85916 0.97679 0.85507 1.26609 1.06885 1.04221 0.43672 0.33742 0.26276 1.13233 0.85935 0.94430 0.90917 1.00346 1.29138 1.13449 0.21099 0.44897 0.33175 1.15937 0.83090 0.82431 0.77446 0.90487 0.91901 1.19198 0.07438 0.05630 0.35647 1.17442 0.81411 0.73189 0.57538 0.84764 0.84247 0.87752 0.05981 0.06634 0.07936 1.17430 0.81419 0.72333 0.63969 0.87980 0.88177 0.89499 0.10206 0.12374 0.17048 1.17433 0.81420 0.73039 0.63354 0.90651 0.83350 0.88883 0.12360 0.09459 0.16980 1.17429 0.81428 0.72306 0.62061 0.88452 0.86152 0.90979 0.15740 0.07717 0.19216 1.17429 0.81423 0.72436 0.62145 0.86440 0.88682 0.90724 0.07069 0.15080 0.17584 1.17434 0.81422 0.73083 0.63161 0.81287 0.90808 0.90622 0.02609 0.15832 0.18056 1.17424 0.81435 0.72356 0.69158 0.91302 0.90664 0.88828 0.22687 0.24067 0.16006 1.17427 0.81416 0.72575 0.61330 0.84755 0.91052 0.91336 0.05552 0.17470 0.17250 1.17443 0.81417 0.74630 0.62365 0.77753 0.87298 0.92790 0.04274 0.14432 0.14591 1.17469 0.81395 0.80927 0.24514 0.81610 0.79511 0.81025 0.05618 0.11272 0.08805 1.17419 0.81412 0.72070 0.73567 0.87442 0.89580 0.93618 0.10071 0.18187 0.24874 1.17436 0.81408 0.75088 0.38625 0.87344 0.80157 0.91696 -0.10882 0.17907 -0.26689 1.17428 0.81420 0.72514 0.61929 0.85133 0.92979 0.88539 0.04820 0.20454 0.12939 1.17440 0.81404 0.75408 0.54834 0.91447 0.76164 0.93332 0.06617 0.23575 0.11864 1.17440 0.81400 0.75035 0.56551 0.90685 0.77088 0.92961 0.12357 0.24570 0.16177 1.17442 0.81414 0.74566 0.62534 0.84123 0.95106 0.78831 0.07007 0.18533 0.09618 1.17430 0.81432 0.72386 0.60694 0.85755 0.91620 0.87770 0.05751 0.17280 0.14164 1.17447 0.81404 0.77653 0.30916 0.76720 0.80484 0.95825 -0.03716 0.18223 -0.09524 1.17434 0.81409 0.74824 0.55380 0.91377 0.79058 0.92480 0.06712 0.24379 0.15752 1.17431 0.81414 0.74573 0.52613 0.91466 0.81195 0.91307 0.06065 0.27694 0.11117 1.17426 0.81437 0.72516 0.68523 0.87191 0.91730 0.91124 0.14721 0.22636 0.21348 0.52006 0.26785 0.51301 0.27879 0.51415 0.29774 0.51253 0.30873 0.51880 0.27818 0.51535 0.27244 0.51456 0.28934 0.51400 0.29465 0.51229 0.28357 0.51633 0.27708 0.51220 0.31679 0.50976 0.27174 0.51266 0.26021 0.51244 0.26721 0.51125 0.26091 0.51331 0.27589 0.51380 0.26759 0.51138 0.26267 0.50901 0.23924 0.50392 0.24849 0.51126 0.27886 0.51155 0.27735 0.51435 0.28401 0.51431 0.28603 0.51394 0.23608 0.51676 0.25621 0.51371 0.29290 0.51376 0.29331 0.51216 0.23916 0.51692 0.23738 0.51062 0.27689 0.51061 0.27676 0.51121 0.27175 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 58 O O O N 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 H -0.262948 -0.237599 -0.266204 -0.092041 -0.068944 -0.404354 -0.369278 -0.414787 -0.390116 -0.343133 -0.739256 -0.401635 -0.269923 0.278540 -0.682406 0.479098 -0.381544 -0.320855 -0.442636 -0.291745 -0.342815 0.345679 -0.388063 -0.348749 -0.686521 0.212092 0.208204 0.188106 0.178740 0.203016 0.212202 0.196097 0.191349 0.204138 0.206587 0.171002 0.218501 0.227133 0.220352 0.227849 0.210796 0.218615 0.225952 0.251747 0.247586 0.209877 0.211100 0.201640 0.199655 0.249983 0.227030 0.193396 0.192936 0.248684 0.245704 0.212487 0.212633 0.217047 0.00000 3.50363928e-01 -4.28973456e-02 -7.99511425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8905 -0.1090 -2.0322 2.2214 -120.8044 -150.8087 -153.2689 0.3117 15.3667 -2.8994 20.8229 -9.1814 -11.6415 0.3117 15.3667 -2.8994 -111.2375 53.2740 -16.7861 11.4544 52.1435 -59.7968 -26.7071 8.1638 -3.3284 -3.3382 -33659.7618 -1033.7943 -873.2475 -237.0303 395.0881 -185.1333 13.1121 -211.8673 13.9164 -6162.3954 -6167.2152 -324.8514 -33.7203 -78.2112 -55.8976 0 -1098.9888523 8.439E-9 1.091E-5 15.4813287,-6.8261217,-8.655207,0.2317749,11.4247744,-2.1556245 C01 [X(C21H33N1O3)] 0.3503639 -0.0428973 -0.7995114 @ 0.000013170 -0.000003944 -0.000014466 0.000001226 -0.000001111 -0.000016350 -0.000004377 0.000030390 0.000024376 0.000010764 -0.000008129 0.000015737 0.000004454 0.000009761 -0.000002957 -0.000007829 0.000001775 -0.000008559 -0.000003914 -0.000003920 -0.000006282 -0.000012498 0.000007276 0.000011113 -0.000024844 -0.000002296 0.000013520 0.000019468 0.000004636 -0.000006336 0.000005876 0.000001190 0.000011391 -0.000027686 -0.000022112 0.000004755 0.000016170 0.000023415 -0.000000364 -0.000031841 -0.000003400 0.000034166 -0.000016934 0.000016973 -0.000003387 0.000021898 0.000002988 -0.000008525 -0.000023501 -0.000002585 -0.000035711 0.000001102 0.000008932 0.000011713 -0.000009217 -0.000007089 -0.000002878 -0.000022161 -0.000015642 -0.000018915 0.000009538 0.000011820 0.000027967 0.000010099 -0.000019628 -0.000007999 0.000007427 -0.000012729 0.000019538 0.000012360 0.000009534 -0.000009848 0.000008003 -0.000010074 0.000000935 0.000005367 0.000004982 -0.000010822 -0.000001538 -0.000009793 -0.000004618 -0.000001605 -0.000015432 0.000007019 -0.000002091 0.000004153 -0.000005121 0.000012905 -0.000004815 0.000011055 -0.000000786 0.000000470 0.000002572 0.000005735 -0.000001228 0.000009534 0.000011075 0.000002029 0.000005044 -0.000001833 -0.000000336 0.000014791 0.000006966 -0.000000525 0.000003699 -0.000008092 0.000001516 -0.000010718 -0.000003585 -0.000003064 -0.000011095 -0.000000366 -0.000004594 -0.000015235 0.000004119 0.000005841 -0.000005707 -0.000010261 -0.000001978 -0.000002878 0.000014453 0.000013001 0.000010727 0.000003402 -0.000004460 -0.000009141 -0.000009868 -0.000001272 0.000003114 0.000001700 -0.000004508 0.000009318 0.000005473 -0.000002422 0.000003236 0.000005884 0.000004183 0.000001537 0.000007276 0.000006312 -0.000006335 -0.000001204 0.000000398 0.000000606 0.000008745 0.000002303 -0.000001185 -0.000000490 0.000011841 -0.000001973 0.000006201 -0.000003522 0.000006891 -0.000003511 -0.000008339 -0.000008085 -0.000002488 -0.000008083 -0.000008017 -0.000004922 0.000009134 -0.000005096 -0.000002033 -0.000012596 0.000009045 -0.000000241 0.000004055 -0.000008985 -0.000005419 -0.000000998 -0.000007252 0.000004277 0.000001719 -0.000008558 314.2295999999998 AuxInfo=1/0/N:25,11,21,17,8,9,12,6,18,19,23,24,7,10,20,13,15,5,16,22,14,4,2,3,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,19.3,20.3,21.3,23.1/rA:58OO1ONCCCCCCCCCC3CC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s2;s14;s15;;s16;s16;s3s17;s17;s3;s18s22;s19s22;s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s20;s20;s18;s19;s21;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000048094 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C21H33NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:25,11,21,17,8,9,12,6,18,19,23,24,7,10,20,13,15,5,16,22,14,4,2,3,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,19.3,20.3,21.3,23.1/rA:58OO1ONCCCCCCCCCC3CC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s2;s14;s15;;s16;s16;s3s17;s17;s3;s18s22;s19s22;s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s20;s20;s18;s19;s21;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31682.inp" -scrdir="/scratch/" chk=000048094-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 000048094 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 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 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 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| 0.000375 0.000074 0.073651 0.022713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.949923e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1977.9162441270 316 732 316 95 95 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 58 58 58 1.00e+00 60 F C21H33NO3 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 0 314.2295999999998 AuxInfo=1/0/N:25,11,21,17,8,9,12,6,18,19,23,24,7,10,20,13,15,5,16,22,14,4,2,3,1/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,19.3,20.3,21.3,23.1/rA:58OO1ONCCCCCCCCCC3CC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s2;s14;s15;;s16;s16;s3s17;s17;s3;s18s22;s19s22;s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s20;s20;s18;s19;s21;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9136193 0.0375232 0.0373826 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= 23436 NPrTT= 117027 LenC2= 14875 LenP2D= 45221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.17D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 58 MxSgA2= 58. 1 Closed 1 0 1 -1098.44676019589 -1098.48628245883 -0.039522262935 -1098.79213460926 -0.305852150431 -1097.46074043045 1.331394178806 -1098.85150461077 -1.390764180318 -1098.98530117580 -0.133796565024 -1098.98815506063 -0.002853884835 -1098.98869775990 -0.000542699274 -1098.98876223102 -0.000064471119 -1098.98876693587 -0.000004704850 -1098.98872493804 0.000041997828 -1098.98872750688 -0.000002568841 -1098.98872648588 0.000001021003 -1098.98872800056 -0.000001514676 -1098.98872810353 -0.000000102975 -1098.98872810641 -0.000000002874 -1098.98872810665 -0.000000000241 -1098.98872810667 -0.000000000017 -1098.98872811 18 1.093334380233e+03 -6.514901085603e+03 2.344661733137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322558 IEndB= 322558 NGot= 402653184 MDV= 402447439 LenX= 402447439 LenY= 402347142 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652284 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= 510000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 176 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 3.78D+02 1.09D+01. AX will form 176 AO Fock derivatives at one time. 175 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.26D+02 3.63D+00. 175 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 3.46D-01 5.47D-02. 174 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 1.19D-04 8.86D-04. 83 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.08D-08 8.97D-06. 3 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 8.39D-13 5.41D-08. 2 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 4.19D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 788 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.858 -13.311 186.465 -7.187 -5.984 208.961 467.286 -26.168 311.643 -24.047 -27.004 408.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7881S 2017-05-13T15:57:04.000+02:00 -18.80166 -18.78254 -18.75672 -13.98082 -10.02507 -9.95641 -9.95075 -9.94883 -9.92321 -9.92063 -9.91528 -9.91193 -9.90816 -9.90310 -9.90044 -9.89802 -9.89703 -9.89519 -9.89481 -9.89424 -9.88788 -9.88681 -9.88583 -9.88439 -9.87965 -1.00251 -0.95862 -0.92578 -0.83525 -0.77366 -0.73074 -0.72624 -0.71157 -0.69563 -0.68935 -0.67352 -0.66244 -0.63810 -0.62249 -0.60487 -0.57786 -0.56427 -0.54586 -0.54394 -0.52609 -0.52198 -0.52125 -0.50043 -0.47156 -0.46952 -0.44348 -0.44260 -0.43879 -0.43540 -0.42184 -0.41785 -0.40612 -0.40445 -0.39712 -0.39067 -0.39038 -0.38510 -0.37866 -0.37584 -0.37000 -0.36778 -0.36055 -0.35517 -0.35107 -0.34664 -0.33974 -0.33546 -0.33220 -0.32603 -0.31793 -0.31492 -0.31345 -0.31231 -0.30752 -0.29826 -0.29757 -0.29519 -0.29230 -0.29050 -0.28468 -0.27317 -0.27119 -0.26562 -0.26455 -0.26255 -0.25302 -0.22622 -0.21810 -0.18427 -0.15630 -0.04213 -0.03074 -0.01983 0.04971 0.05554 0.07769 0.07982 0.08224 0.08610 0.09362 0.09634 0.10051 0.10179 0.10566 0.10933 0.11658 0.12017 0.12522 0.12951 0.13477 0.13546 0.13912 0.14159 0.14547 0.14659 0.14989 0.15672 0.15983 0.16402 0.16599 0.16824 0.17149 0.17387 0.17528 0.17605 0.17804 0.18008 0.18406 0.18485 0.18862 0.19285 0.19605 0.19682 0.19862 0.20880 0.20962 0.21368 0.21509 0.21747 0.22129 0.22656 0.22864 0.23523 0.23727 0.24245 0.24494 0.24525 0.25889 0.26194 0.26334 0.27197 0.27521 0.28321 0.28458 0.29081 0.30004 0.30299 0.30507 0.30715 0.30945 0.31092 0.31273 0.32072 0.32510 0.33082 0.33657 0.33981 0.34223 0.34635 0.34911 0.35934 0.36487 0.36900 0.37035 0.37859 0.38571 0.39129 0.39246 0.39531 0.40280 0.40366 0.40943 0.41548 0.42262 0.42520 0.42980 0.43412 0.43982 0.44768 0.44885 0.46153 0.46390 0.47319 0.47735 0.48422 0.48606 0.49234 0.49882 0.50594 0.50857 0.51411 0.51874 0.52368 0.53949 0.54352 0.55573 0.57276 0.57696 0.60280 0.63225 0.63728 0.65059 0.66319 0.67064 0.69068 0.69664 0.71779 0.75073 0.75885 0.79262 0.81351 0.82116 0.84033 0.84488 0.85475 0.86311 0.86698 0.87348 0.87970 0.90010 0.91530 0.92201 0.92963 0.93208 0.94368 0.95071 0.95779 0.96428 0.97416 0.97787 0.99342 0.99735 1.00315 1.00995 1.01898 1.02029 1.03257 1.05106 1.05582 1.06230 1.06712 1.07119 1.07941 1.09416 1.09562 1.10536 1.11881 1.12230 1.12786 1.13032 1.13230 1.14698 1.16066 1.16435 1.17487 1.18017 1.18702 1.20667 1.21011 1.21851 1.24414 1.24831 1.27742 1.28880 1.30050 1.36368 1.38163 1.39208 1.42975 1.43815 1.48418 1.49014 1.58707 1.66064 1.73072 1.81187 22.29802 22.42934 22.47227 22.49037 22.51896 22.54178 22.57152 22.57407 22.58385 22.59123 22.61938 22.63009 22.63886 22.64846 22.66046 22.66740 22.67426 22.68087 22.68291 22.72089 22.78968 31.56888 41.50856 41.54371 41.57483 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 58 O O O N 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 H -0.262922 -0.237566 -0.266235 -0.092054 -0.068761 -0.404205 -0.369219 -0.414917 -0.390118 -0.342963 -0.739276 -0.401756 -0.269982 0.278485 -0.682466 0.479182 -0.381518 -0.320761 -0.442705 -0.291850 -0.342841 0.345890 -0.388017 -0.348815 -0.686538 0.212023 0.208134 0.188073 0.178691 0.203003 0.212218 0.196085 0.191364 0.204126 0.206566 0.170980 0.218470 0.227115 0.220345 0.227870 0.210835 0.218630 0.225973 0.251759 0.247596 0.209866 0.211111 0.201640 0.199674 0.249939 0.227007 0.193396 0.192950 0.248649 0.245656 0.212488 0.212643 0.217058 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.262922 -0.237566 -0.266235 -0.092054 0.143261 -0.007998 0.012474 -0.006614 0.005371 0.034583 -0.073346 0.036949 0.174620 0.278485 -0.183111 0.479182 0.039459 -0.070823 -0.215698 0.109464 0.043505 0.345890 -0.139368 -0.103160 -0.044349 0.00003 3.41763520e-01 2.25589508e-01 -7.72313265e-01 3.57857598e+02 -1.33111766e+01 1.86465234e+02 -7.18677754e+00 -5.98425278e+00 2.08961302e+02 -10.0802 -8.0824 -2.3880 -0.0477 -0.0006 0.0018 1.8932 10.6202 16.9809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.1499 10.1141 16.2175 22.0165 25.4057 36.5166 54.3738 59.1716 63.1774 70.8654 96.6261 106.6448 119.2257 139.5057 145.0525 154.2803 171.4001 187.2912 194.1566 209.0390 219.5111 228.5264 239.2641 274.4234 305.7323 312.8480 316.8387 345.9983 356.7694 378.6623 397.8057 408.3043 414.2729 450.4280 481.6890 488.2677 507.2560 513.9607 541.0606 576.6356 613.5524 630.5647 688.4954 722.1530 728.4474 742.5294 761.4761 766.6542 802.5672 804.8278 817.0628 819.4327 823.7412 832.9893 849.5733 866.0139 874.0495 886.1782 903.7686 919.8684 920.2143 937.8085 942.5394 950.7702 961.7115 971.9134 974.3896 994.1605 1004.7475 1027.5290 1041.1431 1042.1402 1064.8424 1080.9216 1084.2567 1088.3890 1096.9649 1110.4072 1119.6795 1124.4111 1125.1456 1145.3376 1148.6962 1154.2282 1179.2498 1180.2376 1183.3970 1192.7235 1213.3884 1214.3283 1226.3311 1240.6427 1257.9606 1263.5138 1274.6062 1275.2559 1280.5597 1283.1646 1287.4878 1297.6915 1299.1905 1308.2872 1320.7545 1336.7665 1339.5778 1344.3978 1348.1395 1353.3555 1364.7075 1370.9618 1374.5211 1375.7017 1388.2266 1389.1039 1392.3841 1418.9367 1444.4117 1448.0560 1457.2034 1465.3867 1467.9738 1468.3568 1471.4566 1472.3705 1473.9978 1476.8153 1481.5481 1485.3695 1487.4346 1489.8705 1490.4745 1504.0856 1584.6813 1625.6958 1643.9643 2837.6679 2846.7850 2941.2730 2966.5207 2967.5143 2972.2346 2976.2059 2976.4315 2980.5865 2984.4615 2989.5509 2994.9116 2997.6285 2997.7611 3004.1949 3010.5364 3013.4475 3028.0041 3033.3532 3042.3326 3053.2248 3053.3899 3059.2461 3070.4066 3075.0013 3075.0754 3076.6610 3082.1882 3084.4360 3121.7767 3147.3984 3162.3675 3169.7602 4.6716 4.0892 6.2880 3.3881 4.3931 3.1990 3.6430 2.0743 2.6693 3.7515 3.4320 3.7630 2.2820 3.6557 2.2284 2.5829 2.7595 1.6593 2.2738 3.2910 2.7743 1.1316 3.2993 3.8387 2.9918 2.5170 2.0101 4.7116 3.0615 2.7650 2.9477 3.0058 2.9395 3.1518 3.7083 3.0645 2.8619 2.5950 3.2647 4.6518 2.0977 6.6648 4.5700 3.7138 3.7317 1.0765 1.1453 3.9531 1.5043 1.6931 1.7141 1.7811 1.4084 2.7781 2.0751 1.4396 4.1354 1.4895 1.7970 1.9228 1.9425 1.7776 1.3959 2.5130 1.4254 6.2059 1.7014 1.6607 2.7092 2.1382 3.4471 2.5785 2.0942 1.9441 2.1761 2.6827 2.4728 2.1145 1.6117 1.6341 1.9308 1.4443 2.1455 2.4106 1.2253 1.2796 1.5546 1.3391 1.3801 1.9346 3.8074 1.6809 1.2072 1.2057 1.2429 1.3013 1.1770 1.2173 1.0669 1.3039 1.4726 1.4638 1.6332 1.3627 1.3811 1.3795 1.4558 1.4169 1.4240 1.4743 1.3712 1.5411 1.7712 1.6025 1.4435 3.1849 1.1079 1.0892 1.0852 1.0775 1.0754 1.0776 1.0674 1.0757 1.0794 1.0422 1.1000 1.0718 1.0828 1.1223 1.0801 2.2760 6.9932 6.5000 9.7869 1.0715 1.0701 1.0549 1.0589 1.0787 1.0673 1.0601 1.0362 1.0387 1.0616 1.0654 1.0594 1.0583 1.1053 1.0858 1.1011 1.0613 1.0881 1.0947 1.1032 1.1035 1.1046 1.1042 1.0990 1.1013 1.0918 1.0995 1.0991 1.1055 1.0892 1.0880 1.0937 1.0971 0.0001 0.0002 0.0010 0.0010 0.0017 0.0025 0.0063 0.0043 0.0063 0.0111 0.0189 0.0252 0.0191 0.0419 0.0276 0.0362 0.0478 0.0343 0.0505 0.0847 0.0788 0.0348 0.1113 0.1703 0.1648 0.1451 0.1189 0.3323 0.2296 0.2336 0.2748 0.2952 0.2972 0.3768 0.5069 0.4305 0.4339 0.4039 0.5631 0.9113 0.4653 1.5613 1.2764 1.1411 1.1667 0.3497 0.3913 1.3689 0.5709 0.6462 0.6742 0.7047 0.5630 1.1358 0.8824 0.6361 1.8614 0.6892 0.8648 0.9586 0.9691 0.9211 0.7307 1.3384 0.7768 3.4539 0.9518 0.9671 1.6114 1.3301 2.2015 1.6500 1.3991 1.3383 1.5073 1.8723 1.7532 1.5361 1.1905 1.2172 1.4401 1.1163 1.6679 1.8922 1.0039 1.0502 1.2827 1.1224 1.1972 1.6808 3.3736 1.5244 1.1255 1.1341 1.1897 1.2469 1.1372 1.1809 1.0420 1.2937 1.4645 1.4762 1.6785 1.4348 1.4602 1.4690 1.5589 1.5290 1.5626 1.6327 1.5264 1.7184 2.0111 1.8218 1.6489 3.7781 1.3619 1.3457 1.3577 1.3633 1.3653 1.3688 1.3617 1.3739 1.3818 1.3392 1.4226 1.3933 1.4114 1.4677 1.4137 3.0337 10.3469 10.1215 15.5840 5.0835 5.1098 5.3769 5.4903 5.5970 5.5555 5.5326 5.4086 5.4369 5.5713 5.6101 5.5987 5.6027 5.8522 5.7738 5.8798 5.6782 5.8779 5.9348 6.0162 6.0610 6.0677 6.0887 6.1046 6.1354 6.0826 6.1323 6.1516 6.1968 6.2540 6.3501 6.4441 6.4945 0.0350 1.1595 0.5960 0.1406 0.0493 0.1351 0.2990 0.0719 0.1037 0.0971 1.1750 0.9381 0.9471 0.3344 2.8779 0.4107 1.6175 0.2768 2.7342 3.6936 2.5975 0.0931 1.3090 4.5452 0.7301 3.4237 0.6003 2.3698 10.0377 1.0000 3.4264 8.1090 0.6722 2.6801 0.5840 10.4707 9.8435 4.9708 20.1741 15.8238 2.5905 0.4332 7.9495 3.9712 9.7562 11.1424 3.2195 11.8340 17.5507 2.3867 5.4004 13.2471 2.0582 21.0898 3.8339 6.7252 16.3557 3.6610 20.8766 7.2504 2.3029 19.1050 20.9169 65.3381 3.8749 46.7941 4.7253 9.7561 10.0514 1.6697 23.6945 6.8078 111.0913 4.4270 6.4672 8.9454 402.4788 10.5269 86.7966 1.4477 27.5647 1.6776 36.2738 16.0571 22.0591 91.5253 0.2721 76.4890 0.4896 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